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

C27H46O — CID 142333018

IUPAC2,5-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
SMILESCC(CCC1CCC2C3CC=C4CCCCC4C3CCC12C)CC(O)C(C)C
InChIInChI=1S/C27H46O/c1-18(2)26(28)17-19(3)9-11-21-12-14-25-24-13-10-20-7-5-6-8-22(20)23(24)15-16-27(21,25)4/h10,18-19,21-26,28H,5-9,11-17H2,1-4H3
InChIKeyGIIPDYGNYIERAW-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.39
Rot. Bonds6

About 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

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 (PubChem CID 142333018) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID142333018
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name2,5-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
SMILESCC(CCC1CCC2C3CC=C4CCCCC4C3CCC12C)CC(O)C(C)C
InChIInChI=1S/C27H46O/c1-18(2)26(28)17-19(3)9-11-21-12-14-25-24-13-10-20-7-5-6-8-22(20)23(24)15-16-27(21,25)4/h10,18-19,21-26,28H,5-9,11-17H2,1-4H3
InChIKeyGIIPDYGNYIERAW-UHFFFAOYSA-N
XLogP7.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
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
13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 172540570
[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 69251055
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-(2-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166953889
17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 78092197
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
(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
(3S,8R,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;bis((3S,8R,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol);(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161152336
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
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
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC1CCC2C3CC=C4CCCCC4C3CCC12C)CC(O)C(C)C.
What is the InChIKey of 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?
The InChIKey is GIIPDYGNYIERAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-18(2)26(28)17-19(3)9-11-21-12-14-25-24-13-10-20-7-5-6-8-22(20)23(24)15-16-27(21,25)4/h10,18-19,21-26,28H,5-9,11-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 386.66 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).