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

C28H48O3 — CID 142332856

IUPAC17-(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
SMILESCCC(O)(CCCCC1CCC2C3CC=C4CC(O)CCC4C3CCC12C)CCOC
InChIInChI=1S/C28H48O3/c1-4-28(30,17-18-31-3)15-6-5-7-21-9-13-26-25-11-8-20-19-22(29)10-12-23(20)24(25)14-16-27(21,26)2/h8,21-26,29-30H,4-7,9-19H2,1-3H3
InChIKeyQKTSUMJYOJGJCS-UHFFFAOYSA-N
MW432.69 g/mol
LogP6.27
Rot. Bonds9

About 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

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 (PubChem CID 142332856) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID142332856
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name17-(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
SMILESCCC(O)(CCCCC1CCC2C3CC=C4CC(O)CCC4C3CCC12C)CCOC
InChIInChI=1S/C28H48O3/c1-4-28(30,17-18-31-3)15-6-5-7-21-9-13-26-25-11-8-20-19-22(29)10-12-23(20)24(25)14-16-27(21,26)2/h8,21-26,29-30H,4-7,9-19H2,1-3H3
InChIKeyQKTSUMJYOJGJCS-UHFFFAOYSA-N
XLogP6.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
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,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
(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
(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-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
(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
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
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
(3R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 90996433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)(CCCCC1CCC2C3CC=C4CC(O)CCC4C3CCC12C)CCOC.
What is the InChIKey of 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?
The InChIKey is QKTSUMJYOJGJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-4-28(30,17-18-31-3)15-6-5-7-21-9-13-26-25-11-8-20-19-22(29)10-12-23(20)24(25)14-16-27(21,26)2/h8,21-26,29-30H,4-7,9-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 432.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142332856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).