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1169806-02-3 molecular structure
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(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosa-7,12-diene-19-carboxylic acid

ChemBase ID: 304101
Molecular Formular: C30H46O4
Molecular Mass: 470.68384
Monoisotopic Mass: 470.33960995
SMILES and InChIs

SMILES:
[C@H]12[C@]([C@@H]3[C@@](CC1)([C@]1(C(=CC3)[C@H]3[C@](CC1)(C(=O)O)CCC([C@H]3O)(C)C)C)C)(C)C(=CC2(C)C)CO
Canonical SMILES:
OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@H](O)C(C)(C)CC1)C(=O)O)(C)C
InChI:
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1
InChIKey:
ABBHOGULYDHHCV-XENLZXDWSA-N

Cite this record

CBID:304101 http://www.chembase.cn/molecule-304101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosa-7,12-diene-19-carboxylic acid
IUPAC Traditional name
(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosa-7,12-diene-19-carboxylic acid
Synonyms
Sculponeatic acid
CAS Number
1169806-02-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00172
Data Source Data ID Price
BioBioPha
BBP00172 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.571134  H Acceptors
H Donor LogD (pH = 5.5) 3.8527458 
LogD (pH = 7.4) 2.078287  Log P 4.828887 
Molar Refractivity 136.1198 cm3 Polarizability 53.60372 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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