ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C25H40O — CID 142141819

IUPACethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCC.CCC[C@@]1(CC)C[C@@H]2[C@H]3CCc4ccccc4[C@@H]3CC[C@@]2(C)[C@H]1O
InChIInChI=1S/C23H34O.C2H6/c1-4-13-23(5-2)15-20-19-11-10-16-8-6-7-9-17(16)18(19)12-14-22(20,3)21(23)24;1-2/h6-9,18-21,24H,4-5,10-15H2,1-3H3;1-2H3/t18-,19-,20+,21+,22+,23-;/m0./s1
InChIKeyXEWONCRNNZGCQU-LQFOMLOGSA-N
MW356.59 g/mol
LogP6.74
Rot. Bonds3

About ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 142141819) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Nameethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID142141819
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Nameethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCC.CCC[C@@]1(CC)C[C@@H]2[C@H]3CCc4ccccc4[C@@H]3CC[C@@]2(C)[C@H]1O
InChIInChI=1S/C23H34O.C2H6/c1-4-13-23(5-2)15-20-19-11-10-16-8-6-7-9-17(16)18(19)12-14-22(20,3)21(23)24;1-2/h6-9,18-21,24H,4-5,10-15H2,1-3H3;1-2H3/t18-,19-,20+,21+,22+,23-;/m0./s1
InChIKeyXEWONCRNNZGCQU-LQFOMLOGSA-N
XLogP6.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[8-(pyridin-2-ylmethylamino)octyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87901475
dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87901272
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 67726335
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340

Frequently Asked Questions

What is the IUPAC name of ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 142141819) is ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC.CCC[C@@]1(CC)C[C@@H]2[C@H]3CCc4ccccc4[C@@H]3CC[C@@]2(C)[C@H]1O.
What is the InChIKey of ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is XEWONCRNNZGCQU-LQFOMLOGSA-N. The full InChI is InChI=1S/C23H34O.C2H6/c1-4-13-23(5-2)15-20-19-11-10-16-8-6-7-9-17(16)18(19)12-14-22(20,3)21(23)24;1-2/h6-9,18-21,24H,4-5,10-15H2,1-3H3;1-2H3/t18-,19-,20+,21+,22+,23-;/m0./s1.
What are the key properties of ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 356.59 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8S,9R,13R,14R,16S,17S)-16-ethyl-13-methyl-16-propyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 142141819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).