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82543-17-7 molecular structure
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(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(3-hydroxyprop-1-yn-1-yl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol

ChemBase ID: 171219
Molecular Formular: C24H34O4
Molecular Mass: 386.52436
Monoisotopic Mass: 386.24570957
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)C#CCO)C)C)O)O
Canonical SMILES:
OCC#C[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/C24H34O4/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,4-5,7-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1
InChIKey:
AEKIUMMMGNCKSL-FQKVVJEISA-N

Cite this record

CBID:171219 http://www.chembase.cn/molecule-171219.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-hydroxyprop-1-yn-1-yl)-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-hydroxyprop-1-yn-1-yl)-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-hydroxy-1-propynyl)-10,13-dimethyl-5H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-3,5,17-triol
17-(3-Hydroxy-1-propynyl)-6β,7β:15β,16β-dimethyleneandrostane-3β,5β,17β-triol
CAS Number
82543-17-7
PubChem SID
164227129
PubChem CID
13075981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H952585 external link Add to cart
PubChem 13075981 external link
Data Source Data ID Price
TRC
H952585 external link Add to cart Please log in.
Data Source Data ID
PubChem 13075981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.607613  H Acceptors
H Donor LogD (pH = 5.5) 1.1665684 
LogD (pH = 7.4) 1.1665658  Log P 1.1665685 
Molar Refractivity 106.095 cm3 Polarizability 41.95095 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 Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H952585 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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