17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H46O2 — CID 145388612

IUPAC17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)(O)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3
InChIInChI=1S/C28H46O2/c1-25(2,30)16-8-7-9-19-10-12-21-20-11-13-23-26(3,4)24(29)15-18-28(23,6)22(20)14-17-27(19,21)5/h19,21,23,30H,7-18H2,1-6H3
InChIKeyLQZBEUYBIDYRCN-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.25
Rot. Bonds5

About 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145388612) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID145388612
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)(O)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3
InChIInChI=1S/C28H46O2/c1-25(2,30)16-8-7-9-19-10-12-21-20-11-13-23-26(3,4)24(29)15-18-28(23,6)22(20)14-17-27(19,21)5/h19,21,23,30H,7-18H2,1-6H3
InChIKeyLQZBEUYBIDYRCN-UHFFFAOYSA-N
XLogP7.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.25
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-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145388633
17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol
CID 142465340
6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 166991092
(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169103287
(2R)-6-methyl-2-[(5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 10321052
2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
CID 166991356
1-(5-fluoro-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 143183578
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
CID 139470547
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 8-azabicyclo[3.2.1]octane-3-carboxylate
CID 139470521
(4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 167490361
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139470505
17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 123764323

Frequently Asked Questions

What is the IUPAC name of 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145388612) is 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)(O)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3.
What is the InChIKey of 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LQZBEUYBIDYRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-25(2,30)16-8-7-9-19-10-12-21-20-11-13-23-26(3,4)24(29)15-18-28(23,6)22(20)14-17-27(19,21)5/h19,21,23,30H,7-18H2,1-6H3.
What are the key properties of 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 414.67 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).