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

C28H48O2 — CID 145388633

IUPAC17-(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
SMILESCC(C)(O)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C28H48O2/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/h19,21,23-24,29-30H,7-18H2,1-6H3
InChIKeyKVHPMCWLTQWKJL-UHFFFAOYSA-N
MW416.69 g/mol
LogP7.04
Rot. Bonds5

About 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

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 (PubChem CID 145388633) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID145388633
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name17-(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
SMILESCC(C)(O)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C28H48O2/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/h19,21,23-24,29-30H,7-18H2,1-6H3
InChIKeyKVHPMCWLTQWKJL-UHFFFAOYSA-N
XLogP7.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.04
H-Bond Donors ≤ 52
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-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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
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
[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
[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
[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
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(7-hydroxy-7-methyloctyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11597177
[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] 3,4-difluorobenzoate
CID 139470516
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-iodo-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22209603
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
(1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol
CID 143086971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KVHPMCWLTQWKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/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/h19,21,23-24,29-30H,7-18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 416.69 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 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-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145388633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).