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877603-72-0 molecular structure
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(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R)-4-hydroxy-6-methylhept-5-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: 127970
Molecular Formular: C30H48O3
Molecular Mass: 456.70032
Monoisotopic Mass: 456.3603454
SMILES and InChIs

SMILES:
C[C@H](CC(O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45C(C)(C)[C@@H](O)CC[C@@H]4[C@]3(CO5)CC[C@]12C
Canonical SMILES:
CC(=CC(C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@@H]3CC[C@@H](C2(C)C)O)OC1)C)C)O)C
InChI:
InChI=1S/C30H48O3/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)23-11-13-30-24(8-9-25(32)26(30,4)5)29(23,18-33-30)15-14-27(22,28)6/h11,13,16,20-25,31-32H,8-10,12,14-15,17-18H2,1-7H3/t20-,21?,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
InChIKey:
BZKMSMPQWDQSDS-LKOBDAQCSA-N

Cite this record

CBID:127970 http://www.chembase.cn/molecule-127970.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)-8-[(2R)-4-hydroxy-6-methylhept-5-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
karavilagenin E
Synonyms
Karavilagenin E
CAS Number
877603-72-0
PubChem SID
162222286
PubChem CID
66559251
CHEMBL
1078077
Chemspider ID
24654295
Wikipedia Title
Karavilagenin_E

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.621235  H Acceptors
H Donor LogD (pH = 5.5) 5.518671 
LogD (pH = 7.4) 5.518671  Log P 5.518671 
Molar Refractivity 136.1551 cm3 Polarizability 53.798977 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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