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57586-98-8 molecular structure
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(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol

ChemBase ID: 305362
Molecular Formular: C30H52O3
Molecular Mass: 460.73208
Monoisotopic Mass: 460.39164552
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C3)(C)C)O
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O
InChI:
InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1
InChIKey:
BKRIPHYESIGPJC-LEDYUWLESA-N

Cite this record

CBID:305362 http://www.chembase.cn/molecule-305362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol
IUPAC Traditional name
(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol
Synonyms
Cycloartane-3,24,25-triol
CAS Number
57586-98-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01831
Data Source Data ID Price
BioBioPha
BBP01831 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.849643  H Acceptors
H Donor LogD (pH = 5.5) 5.407223 
LogD (pH = 7.4) 5.407223  Log P 5.4072237 
Molar Refractivity 134.3808 cm3 Polarizability 54.202724 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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