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20231-57-6 molecular structure
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methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoate

ChemBase ID: 118951
Molecular Formular: C25H40O3
Molecular Mass: 388.5833
Monoisotopic Mass: 388.29774514
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)OC)C)C
Canonical SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI:
InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25-/m1/s1
InChIKey:
IMNIZYXAQQBADI-OZECAXSSSA-N

Cite this record

CBID:118951 http://www.chembase.cn/molecule-118951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoate
IUPAC Traditional name
methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoate
Synonyms
(R)-methyl 4-((3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
3β-Hydroxychol-5-en-24-oic acid methyl ester
5-胆烯-24-酸-3β-醇甲酯
3β-羟基胆-5-烯-24-酸甲酯
CAS Number
20231-57-6
MDL Number
MFCD00056430
PubChem SID
162102967
PubChem CID
11153463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11153463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) 4.762385 
LogD (pH = 7.4) 4.762385  Log P 4.762385 
Molar Refractivity 113.3004 cm3 Polarizability 45.00315 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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