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1159579-45-9 molecular structure
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2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-(propan-2-yl)pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]acetic acid

ChemBase ID: 304089
Molecular Formular: C30H46O3
Molecular Mass: 454.68444
Monoisotopic Mass: 454.34469533
SMILES and InChIs

SMILES:
CC1([C@H]2[C@](CC(=O)O)([C@]3(C(=CC2)[C@@]2([C@@](CC3)([C@H]3[C@@](CC2)(C)[C@H](CC3)C(C)C)C)C)C1=O)C)C
Canonical SMILES:
OC(=O)C[C@@]1(C)[C@H]2CC=C3[C@]1(CC[C@@]1([C@]3(C)CC[C@]3([C@H]1CC[C@@H]3C(C)C)C)C)C(=O)C2(C)C
InChI:
InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1
InChIKey:
WPCBXRKYKJHHMS-ALFWALAGSA-N

Cite this record

CBID:304089 http://www.chembase.cn/molecule-304089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-(propan-2-yl)pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]acetic acid
IUPAC Traditional name
[(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]acetic acid
Synonyms
Alstonic acid B
CAS Number
1159579-45-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00154
Data Source Data ID Price
BioBioPha
BBP00154 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5606656  H Acceptors
H Donor LogD (pH = 5.5) 6.0153203 
LogD (pH = 7.4) 4.2415156  Log P 7.0008116 
Molar Refractivity 132.7498 cm3 Polarizability 52.6831 Å3
Polar Surface Area 54.37 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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