ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol

C25H46O — CID 142849800

IUPACethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol
SMILESCC.CCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21O
InChIInChI=1S/C23H40O.C2H6/c1-4-7-16(2)19-11-12-21-18-10-9-17-8-5-6-14-22(17,3)20(18)13-15-23(19,21)24;1-2/h16-21,24H,4-15H2,1-3H3;1-2H3/t16-,17?,18?,19?,20?,21?,22?,23?;/m1./s1
InChIKeyAHGFPVQNHXHGHU-XXEDFCIMSA-N
MW362.64 g/mol
LogP7.22
Rot. Bonds3

About ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol

ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol (PubChem CID 142849800) has the molecular formula C25H46O and a molecular weight of 362.64 g/mol. Its IUPAC name is ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol.

Molecular Properties

Compound Nameethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol
PubChem CID142849800
Molecular FormulaC25H46O
Molecular Weight362.64 g/mol
Exact Mass362.35
IUPAC Nameethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol
SMILESCC.CCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21O
InChIInChI=1S/C23H40O.C2H6/c1-4-7-16(2)19-11-12-21-18-10-9-17-8-5-6-14-22(17,3)20(18)13-15-23(19,21)24;1-2/h16-21,24H,4-15H2,1-3H3;1-2H3/t16-,17?,18?,19?,20?,21?,22?,23?;/m1./s1
InChIKeyAHGFPVQNHXHGHU-XXEDFCIMSA-N
XLogP7.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol with MolForge

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Related Compounds

(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
CID 145429381
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;ethane
CID 145429423
(8R,9S,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101017203
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6857460
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-ol
CID 141445319
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
(7R)-7-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octan-4-one
CID 141065760
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(4S)-4-[(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 124897386
6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
CID 175525620
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896

Frequently Asked Questions

What is the IUPAC name of ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol?
The IUPAC name of ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol (CID 142849800) is ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol.
What is the SMILES notation for ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol?
The canonical SMILES for ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol is CC.CCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21O.
What is the InChIKey of ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol?
The InChIKey is AHGFPVQNHXHGHU-XXEDFCIMSA-N. The full InChI is InChI=1S/C23H40O.C2H6/c1-4-7-16(2)19-11-12-21-18-10-9-17-8-5-6-14-22(17,3)20(18)13-15-23(19,21)24;1-2/h16-21,24H,4-15H2,1-3H3;1-2H3/t16-,17?,18?,19?,20?,21?,22?,23?;/m1./s1.
What are the key properties of ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol?
ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol has a molecular weight of 362.64 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-methyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-ol is sourced from PubChem (CID 142849800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).