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- 3 of 4 defined stereocentres

2,4-dihydroxy-3-({3-[(2S,4aS,8S)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid

ChemSpider ID: 21390705
Molecular Formula: C₂₄H₂₇NO₆
Average mass: 425.474304 Da
Monoisotopic mass: 425.183838 Da
Systematic name

2,4-Dihydroxy-3-({3-[(1S,5S,8S)-5-methyl-9-methylene-4-oxotricyclo[6.2.2.0^1,6]dodec-2-en-5-yl]propanoyl}amino)benzoic acid
SMILES and InChIs

SMILES:

OC(=O)c4ccc(O)c(NC(=O)CC[C@]2(C)C(=O)/C=C\[C@@]31CC(=C)[C@H](CC12)CC3)c4O Copied

Std. InChI:

InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17?,23-,24+/m0/s1 Copied

Std. InChIKey:

DWUHGPPFFABTIY-KMVHLTCXSA-N Copied
Cite this record
CSID:21390705, http://www.chemspider.com/Chemical-Structure.21390705.html (accessed 03:25, May 23, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,4-dihydroxy-3-({3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^1,6]dodec-2-en-5-yl]propanoyl}amino)benzoic acid

2,4-dihydroxy-3-({3-[(2S,4aS,8S)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid

benzoic acid, 3-[[3-[(2S,4aS,8S)-1,3,4,7,8,8a-hexahydro-8-methyl-3-methylene-7-oxo-2H-2,4a-ethanonaphthalen-8-yl]-1-oxopropyl]amino]-2,4-dihydroxy-

()-platencin

869898-86-2 [RN]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	4.98	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.06	ACD/LogD (pH 7.4):	1.80
ACD/BCF (pH 5.5):	4.29	ACD/BCF (pH 7.4):	2.35
ACD/KOC (pH 5.5):	14.59	ACD/KOC (pH 7.4):	7.98
#H bond acceptors:	7	#H bond donors:	4
#Freely Rotating Bonds:	7	Polar Surface Area:	123.93 Å²
Index of Refraction:	1.649	Molar Refractivity:	111.986 cm³
Molar Volume:	307.033 cm³	Polarizability:	44.395 10^-24cm³
Surface Tension:	69.7710037231445 dyne/cm	Density:	1.386 g/cm³
Flash Point:	359.081 °C	Enthalpy of Vaporization:	103.447 kJ/mol
Boiling Point:	670.129 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Click to predict properties on the Chemicalize site

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