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93372-87-3 molecular structure
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(1R,2R,5S,8R,9S,10R,13R,14R,19R)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

ChemBase ID: 304711
Molecular Formular: C30H48O4
Molecular Mass: 472.69972
Monoisotopic Mass: 472.35526002
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C(=O)O)CC[C@H]1C(C)(C)O)C)C)C)(C)C
Canonical SMILES:
OC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(O)(C)C
InChI:
InChI=1S/C30H48O4/c1-25(2)20-11-14-29(7)21(27(20,5)13-12-22(25)31)9-8-19-23-18(26(3,4)34)10-15-30(23,24(32)33)17-16-28(19,29)6/h18-21,23,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,23-,27+,28-,29-,30+/m1/s1
InChIKey:
OWUOWYKFORUAIE-PDSAIWMESA-N

Cite this record

CBID:304711 http://www.chembase.cn/molecule-304711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,8R,9S,10R,13R,14R,19R)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid
IUPAC Traditional name
(1R,2R,5S,8R,9S,10R,13R,14R,19R)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid
Synonyms
20-Hydroxy-3-oxolupan-28-oic acid
CAS Number
93372-87-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00967
Data Source Data ID Price
BioBioPha
BBP00967 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6742854  H Acceptors
H Donor LogD (pH = 5.5) 5.272431 
LogD (pH = 7.4) 3.4946  Log P 6.1577516 
Molar Refractivity 133.7848 cm3 Polarizability 53.539326 Å3
Polar Surface Area 74.6 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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PATENTS

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