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155060-48-3 molecular structure
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(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

ChemBase ID: 305337
Molecular Formular: C30H50O3
Molecular Mass: 458.7162
Monoisotopic Mass: 458.37599546
SMILES and InChIs

SMILES:
C1C(=O)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
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)CCC(=O)C2(C)C)C)CC[C@H](C(O)(C)C)O
InChI:
InChI=1S/C30H50O3/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/h19-22,24,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,27-,28+,29-,30+/m1/s1
InChIKey:
JCGYBQRUVSZLCH-FDIVVELCSA-N

Cite this record

CBID:305337 http://www.chembase.cn/molecule-305337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
IUPAC Traditional name
(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Synonyms
24,25-Dihydroxycycloartan-3-one
CAS Number
155060-48-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01799
Data Source Data ID Price
BioBioPha
BBP01799 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.849643  H Acceptors
H Donor LogD (pH = 5.5) 5.9707513 
LogD (pH = 7.4) 5.9707513  Log P 5.9707513 
Molar Refractivity 133.5585 cm3 Polarizability 53.654438 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
95.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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