ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C20H28O — CID 91128042

IUPACethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCC.C[C@]12CC=C3c4ccccc4CCC3[C@@H]1CCC2O
InChIInChI=1S/C18H22O.C2H6/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19;1-2/h2-5,10,15-17,19H,6-9,11H2,1H3;1-2H3/t15?,16-,17?,18-;/m0./s1
InChIKeyWFELGUNPOPDJQL-GFCHTBATSA-N
MW284.44 g/mol
LogP4.84
Rot. Bonds

About ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91128042) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID91128042
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Nameethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCC.C[C@]12CC=C3c4ccccc4CCC3[C@@H]1CCC2O
InChIInChI=1S/C18H22O.C2H6/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19;1-2/h2-5,10,15-17,19H,6-9,11H2,1H3;1-2H3/t15?,16-,17?,18-;/m0./s1
InChIKeyWFELGUNPOPDJQL-GFCHTBATSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 91128042) is ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is CC.C[C@]12CC=C3c4ccccc4CCC3[C@@H]1CCC2O.
What is the InChIKey of ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is WFELGUNPOPDJQL-GFCHTBATSA-N. The full InChI is InChI=1S/C18H22O.C2H6/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19;1-2/h2-5,10,15-17,19H,6-9,11H2,1H3;1-2H3/t15?,16-,17?,18-;/m0./s1.
What are the key properties of ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 284.44 g/mol, XLogP of 4.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91128042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).