ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol

C20H26O — CID 91344405

IUPACethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
SMILESCC.C[C@@]12CCc3c(ccc4ccccc34)[C@H]1CC[C@@H]2O
InChIInChI=1S/C18H20O.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/h2-7,16-17,19H,8-11H2,1H3;1-2H3/t16-,17+,18-;/m1./s1
InChIKeyVFAGAKVCZFTXEU-VYXWTPOFSA-N
MW282.43 g/mol
LogP5.06
Rot. Bonds

About ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol

ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91344405) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
PubChem CID91344405
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Nameethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
SMILESCC.C[C@@]12CCc3c(ccc4ccccc34)[C@H]1CC[C@@H]2O
InChIInChI=1S/C18H20O.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/h2-7,16-17,19H,8-11H2,1H3;1-2H3/t16-,17+,18-;/m1./s1
InChIKeyVFAGAKVCZFTXEU-VYXWTPOFSA-N
XLogP5.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol (CID 91344405) is ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol is CC.C[C@@]12CCc3c(ccc4ccccc34)[C@H]1CC[C@@H]2O.
What is the InChIKey of ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VFAGAKVCZFTXEU-VYXWTPOFSA-N. The full InChI is InChI=1S/C18H20O.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/h2-7,16-17,19H,8-11H2,1H3;1-2H3/t16-,17+,18-;/m1./s1.
What are the key properties of ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 282.43 g/mol, XLogP of 5.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(13R,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91344405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).