ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C20H28O2 — CID 166485088

IUPACethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC.CC12CCC3c4ccc(O)cc4CCC3C1C=CC2O
InChIInChI=1S/C18H22O2.C2H6/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-2/h3,5-7,10,14-17,19-20H,2,4,8-9H2,1H3;1-2H3
InChIKeySNHKCAXWVGHMMO-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.41
Rot. Bonds

About ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 166485088) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Nameethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID166485088
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Nameethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC.CC12CCC3c4ccc(O)cc4CCC3C1C=CC2O
InChIInChI=1S/C18H22O2.C2H6/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-2/h3,5-7,10,14-17,19-20H,2,4,8-9H2,1H3;1-2H3
InChIKeySNHKCAXWVGHMMO-UHFFFAOYSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(13S)-17-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 126547934
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate
CID 78091745

Frequently Asked Questions

What is the IUPAC name of ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 166485088) is ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is CC.CC12CCC3c4ccc(O)cc4CCC3C1C=CC2O.
What is the InChIKey of ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is SNHKCAXWVGHMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2.C2H6/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-2/h3,5-7,10,14-17,19-20H,2,4,8-9H2,1H3;1-2H3.
What are the key properties of ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 300.44 g/mol, XLogP of 4.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 166485088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).