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164266065 molecular structure
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(6bS,8aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol

ChemBase ID: 210155
Molecular Formular: C30H50O
Molecular Mass: 426.7174
Monoisotopic Mass: 426.38616622
SMILES and InChIs

SMILES:
[C@]12(C3=C([C@@]4(C(C(C(CC4)O)(C)C)CC3)C)CC[C@]1(C1[C@@](CC2)(CCC(C1)(C)C)C)C)C
Canonical SMILES:
OC1CC[C@]2(C(C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C)C
InChI:
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22?,23?,24?,27-,28-,29-,30+/m1/s1
InChIKey:
MCSMMGJCXCBSKD-ZGCVNLHBSA-N

Cite this record

CBID:210155 http://www.chembase.cn/molecule-210155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6bS,8aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol
IUPAC Traditional name
(6bS,8aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
PubChem SID
164266065
PubChem CID
16403154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.553787  H Acceptors
H Donor LogD (pH = 5.5) 7.359483 
LogD (pH = 7.4) 7.3594832  Log P 7.3594832 
Molar Refractivity 131.6407 cm3 Polarizability 52.777435 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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