2D

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- Double-bond stereo
- 10 of 10 defined stereocentres

(3S,3aR,4S,5R,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-5,6,12-trihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

ChemSpider ID: 10339409
Molecular Formula: C₃₀H₃₉NO₇
Monoisotopic mass: 525.272644 Da
Systematic name

(3S,3aR,4S,5R,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-5,6,12-trihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
SMILES and InChIs

SMILES:

CC(=O)O[C@@H]2/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@H](O)[C@](C)(O)[C@@H](C)[C@H]4[C@H](Cc1ccccc1)NC(=O)[C@@]234 Copied

Std. InChI:

InChI=1S/C30H39NO7/c1-17-10-9-13-21-26(34)29(5,37)18(2)24-22(16-20-11-7-6-8-12-20)31-27(35)30(21,24)23(38-19(3)32)14-15-28(4,36)25(17)33/h6-9,11-15,17-18,21-24,26,34,36-37H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1 Copied

Std. InChIKey:

KPIFCQLJNVZJNN-QDNKZWAGSA-N Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.061	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.06	ACD/LogD (pH 7.4):	2.06
ACD/BCF (pH 5.5):	21.68	ACD/BCF (pH 7.4):	21.68
ACD/KOC (pH 5.5):	314.72	ACD/KOC (pH 7.4):	314.71
#H bond acceptors:	8	#H bond donors:	4
#Freely Rotating Bonds:	7	Polar Surface Area:	133.16 Å²
Index of Refraction:	1.603	Molar Refractivity:	141.795 cm³
Molar Volume:	412.574 cm³	Polarizability:	56.212 10^-24cm³
Surface Tension:	58.6580009460449 dyne/cm	Density:	1.274 g/cm³
Flash Point:	385.397 °C	Enthalpy of Vaporization:	109.529 kJ/mol
Boiling Point:	713.642 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00

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(3S,3aR,4S,5R,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-5,6,12-trihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

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Names and Identifiers

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Properties

Spectra

CIFs

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Patents

Pharmacological Links

SimBioSys LASSO

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(3S,3aR,4S,5R,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-5,6,12-trihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

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