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85372-72-1 molecular structure
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(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

ChemBase ID: 305110
Molecular Formular: C32H52O4
Molecular Mass: 500.75288
Monoisotopic Mass: 500.38656014
SMILES and InChIs

SMILES:
C1[C@@H](C([C@]23[C@@H](C1)[C@]1([C@@H](C=C2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)OC)C)C)C(O3)OC)(C)C)O
Canonical SMILES:
COC1O[C@@]23[C@H]([C@]41CC[C@]1([C@@]([C@@H]4C=C2)(C)CC[C@@H]1[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C3(C)C)O
InChI:
InChI=1S/C32H52O4/c1-21(11-10-16-27(2,3)35-9)22-14-17-30(7)23-15-18-32-24(12-13-25(33)28(32,4)5)31(23,26(34-8)36-32)20-19-29(22,30)6/h10,15-16,18,21-26,33H,11-14,17,19-20H2,1-9H3/b16-10+/t21-,22-,23+,24+,25+,26?,29-,30+,31+,32-/m1/s1
InChIKey:
PCHCXXYKHCXPSQ-OXMABUMMSA-N

Cite this record

CBID:305110 http://www.chembase.cn/molecule-305110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
IUPAC Traditional name
(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
Synonyms
5,19-Epoxy-19,25- dimethoxycucurbita-6,23-dien-3-ol
CAS Number
85372-72-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01509
Data Source Data ID Price
BioBioPha
BBP01509 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.621063  H Acceptors
H Donor LogD (pH = 5.5) 6.3999615 
LogD (pH = 7.4) 6.3999615  Log P 6.3999615 
Molar Refractivity 147.1206 cm3 Polarizability 58.23979 Å3
Polar Surface Area 47.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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