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

C29H50O2 — CID 145439304

IUPAC17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane
SMILESCC.CC(C)(C)CCCCC1CCC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC12C
InChIInChI=1S/C27H44O2.C2H6/c1-25(2,3)14-7-6-8-18-10-12-22-21-11-9-19-16-20(28)13-15-26(19,4)24(21)23(29)17-27(18,22)5;1-2/h9,18,20-22,24,28H,6-8,10-17H2,1-5H3;1-2H3
InChIKeyPVVOXUAQJLJSLU-UHFFFAOYSA-N
MW430.72 g/mol
LogP7.74
Rot. Bonds4

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

17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane (PubChem CID 145439304) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane.

Molecular Properties

Compound Name17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane
PubChem CID145439304
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane
SMILESCC.CC(C)(C)CCCCC1CCC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC12C
InChIInChI=1S/C27H44O2.C2H6/c1-25(2,3)14-7-6-8-18-10-12-22-21-11-9-19-16-20(28)13-15-26(19,4)24(21)23(29)17-27(18,22)5;1-2/h9,18,20-22,24,28H,6-8,10-17H2,1-5H3;1-2H3
InChIKeyPVVOXUAQJLJSLU-UHFFFAOYSA-N
XLogP7.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 145439268
(10R)-17-(5-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 145230544
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,10R,13R,17S)-17-(4-cyclobutylbutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168939525
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939522
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939557
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230500
(3S,17S)-10,13-dimethyl-17-[4-(oxan-4-yl)butyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230644
N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
CID 155719832
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060

Frequently Asked Questions

What is the IUPAC name of 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane?
The IUPAC name of 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane (CID 145439304) is 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane.
What is the SMILES notation for 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane?
The canonical SMILES for 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane is CC.CC(C)(C)CCCCC1CCC2C3CC=C4CC(O)CCC4(C)C3C(=O)CC12C.
What is the InChIKey of 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane?
The InChIKey is PVVOXUAQJLJSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2.C2H6/c1-25(2,3)14-7-6-8-18-10-12-22-21-11-9-19-16-20(28)13-15-26(19,4)24(21)23(29)17-27(18,22)5;1-2/h9,18,20-22,24,28H,6-8,10-17H2,1-5H3;1-2H3.
What are the key properties of 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane?
17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane has a molecular weight of 430.72 g/mol, XLogP of 7.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one;ethane is sourced from PubChem (CID 145439304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).