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ChemSpider 2D Image | (1'R,2S,3R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracy
clo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate | C39H56O10

(1'R,2S,3R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracy clo[15.6.1.1^4,8.0^20,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate

Molecular FormulaC₃₉H₅₆O₁₀
Average mass684.856 Da
Monoisotopic mass684.387329 Da
ChemSpider ID78436424

- Double-bond stereo
- 12 of 12 defined stereocentres

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1'R,2S,3R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracy ;clo[15.6.1.1^4,8.0^20,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UK-78629 [DBID]

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:	804.4±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization:	133.2±6.0 kJ/mol
Flash Point:	241.1±27.8 °C
Index of Refraction:	1.564
Molar Refractivity:	184.6±0.4 cm³
#H bond acceptors:	10
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	3

ACD/LogP:	7.05
ACD/LogD (pH 5.5):	6.19
ACD/BCF (pH 5.5):	29656.49
ACD/KOC (pH 5.5):	55300.34
ACD/LogD (pH 7.4):	6.19
ACD/BCF (pH 7.4):	29656.14
ACD/KOC (pH 7.4):	55299.67
Polar Surface Area:	130 Å²
Polarizability:	73.2±0.5 10^-24cm³
Surface Tension:	49.6±5.0 dyne/cm
Molar Volume:	567.2±5.0 cm³

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(1'R,2S,3R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracy clo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate

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(1'R,2S,3R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,20'R,21'R,24'S)-6-[(2E)-2-Buten-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracy clo[15.6.1.1^4,8.0^20,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2-methylpropanoate