ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H50O2 — CID 142332982

IUPACethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC.CC(C)(C)C(O)CCCC1CCC2C3CC=C4CC(O)CCC4C3CCC12C
InChIInChI=1S/C26H44O2.C2H6/c1-25(2,3)24(28)7-5-6-18-9-13-23-22-11-8-17-16-19(27)10-12-20(17)21(22)14-15-26(18,23)4;1-2/h8,18-24,27-28H,5-7,9-16H2,1-4H3;1-2H3
InChIKeyZLUPIAPZEAVVQK-UHFFFAOYSA-N
MW418.71 g/mol
LogP7.14
Rot. Bonds4

About ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142332982) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Nameethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID142332982
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Nameethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC.CC(C)(C)C(O)CCCC1CCC2C3CC=C4CC(O)CCC4C3CCC12C
InChIInChI=1S/C26H44O2.C2H6/c1-25(2,3)24(28)7-5-6-18-9-13-23-22-11-8-17-16-19(27)10-12-20(17)21(22)14-15-26(18,23)4;1-2/h8,18-24,27-28H,5-7,9-16H2,1-4H3;1-2H3
InChIKeyZLUPIAPZEAVVQK-UHFFFAOYSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
17-(5-ethyl-5-hydroxy-7-methoxyheptyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332856
17-(3-cyclohexa-1,5-dien-1-ylsulfanylpropyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332721
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939429
(3S,10R,13S,17R)-17-(3,3-difluoropentan-2-yl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 118133546
ethane;17-(4-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170848
2,5-dimethyl-7-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-ol
CID 142333018
ethane;17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230610
(17S)-17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170886
(8S)-17-(4-cyclopropyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230772
10,13-dimethyl-17-(5,5,5-trifluoro-4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168938901

Frequently Asked Questions

What is the IUPAC name of ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 142332982) is ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC.CC(C)(C)C(O)CCCC1CCC2C3CC=C4CC(O)CCC4C3CCC12C.
What is the InChIKey of ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ZLUPIAPZEAVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2.C2H6/c1-25(2,3)24(28)7-5-6-18-9-13-23-22-11-8-17-16-19(27)10-12-20(17)21(22)14-15-26(18,23)4;1-2/h8,18-24,27-28H,5-7,9-16H2,1-4H3;1-2H3.
What are the key properties of ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 418.71 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142332982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).