13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

C26H44O — CID 74051401

IUPAC13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(C)C=CC(C)C1CCC2C3CCC4CC(O)CCC4C3CCC12C
InChIInChI=1S/C26H44O/c1-5-17(2)6-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h6-7,17-25,27H,5,8-16H2,1-4H3
InChIKeyYWASHUVXUAAFLL-UHFFFAOYSA-N
MW372.64 g/mol
LogP6.85
Rot. Bonds4

About 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 74051401) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID74051401
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(C)C=CC(C)C1CCC2C3CCC4CC(O)CCC4C3CCC12C
InChIInChI=1S/C26H44O/c1-5-17(2)6-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h6-7,17-25,27H,5,8-16H2,1-4H3
InChIKeyYWASHUVXUAAFLL-UHFFFAOYSA-N
XLogP6.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S,5S)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71366928
(3R,5S)-10,13-dimethyl-17-[(E)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425985
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 70987226
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124901695
(3S,10S,13R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70888006
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163001940
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 100961500
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687
(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 167251636

Frequently Asked Questions

What is the IUPAC name of 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (CID 74051401) is 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is CCC(C)C=CC(C)C1CCC2C3CCC4CC(O)CCC4C3CCC12C.
What is the InChIKey of 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is YWASHUVXUAAFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-5-17(2)6-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h6-7,17-25,27H,5,8-16H2,1-4H3.
What are the key properties of 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 372.64 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 74051401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).