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1264137-83-8 molecular structure
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(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-[3-hydroxy(1,2,3-13C3)propyl]-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol

ChemBase ID: 171218
Molecular Formular: C24H38O4
Molecular Mass: 393.53408451
Monoisotopic Mass: 393.28707421
SMILES and InChIs

SMILES:
C1C[C@@H](C[C@@]2([C@]1([C@@H]1[C@@H]([C@@H]3[C@H]2C3)[C@H]2[C@](CC1)([C@]([C@@H]1[C@H]2C1)(O)[13CH2][13CH2][13CH2]O)C)C)O)O
Canonical SMILES:
O[13CH2][13CH2][13CH2][C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CC[C@@H](C2)O)O
InChI:
InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1/i3+1,6+1,9+1
InChIKey:
ZDMZCRYKODGNBZ-RVANAULZSA-N

Cite this record

CBID:171218 http://www.chembase.cn/molecule-171218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-[3-hydroxy(1,2,3-13C3)propyl]-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
IUPAC Traditional name
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-[3-hydroxy(1,2,3-13C3)propyl]-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
Synonyms
(3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-Octadecahydro-17-(3-hydroxypropyl-13C3)-10,13-dimethyl-5H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol
17-(3-Hydroxypropyl-13C3)-6β,7β:15β,16β-dimethyleneandrostane-3β,5β,17β-triol
CAS Number
1264137-83-8
PubChem SID
164227128
PubChem CID
71749304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H952582 external link Add to cart
PubChem 71749304 external link
Data Source Data ID Price
TRC
H952582 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.805282  H Acceptors
H Donor LogD (pH = 5.5) 1.2700468 
LogD (pH = 7.4) 1.2700467  Log P 1.2700468 
Molar Refractivity 107.0416 cm3 Polarizability 43.04389 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
95-108°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H952582 external link
Intermediate for the preparation of Drospirenone.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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