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10573-17-8 molecular structure
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(4R)-4-[(1S,2R,5R,7S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid

ChemBase ID: 103114
Molecular Formular: C24H38O4
Molecular Mass: 390.55612
Monoisotopic Mass: 390.2770097
SMILES and InChIs

SMILES:
O=C1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@]2(CC[C@@H](O)C[C@H]12)C)[C@H](C)CCC(=O)O
Canonical SMILES:
O[C@@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI:
InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20-,23-,24-/m1/s1
InChIKey:
JWZBXKZZDYMDCJ-NYGMMZBPSA-N

Cite this record

CBID:103114 http://www.chembase.cn/molecule-103114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(1S,2R,5R,7S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid
IUPAC Traditional name
(4R)-4-[(1S,2R,5R,7S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid
Synonyms
3α-Hydroxy-6-oxo-5α-cholan-24-oic acid
5α-CHOLANIC ACID-3α-OL-6-ONE
CAS Number
10573-17-8
PubChem SID
162090653
PubChem CID
114580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02150664 external link Add to cart Please log in.
Data Source Data ID
PubChem 114580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.831011  H Acceptors
H Donor LogD (pH = 5.5) 3.346105 
LogD (pH = 7.4) 1.5737985  Log P 4.0988197 
Molar Refractivity 108.3486 cm3 Polarizability 43.223473 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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