[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

C35H50O3 — CID 139470547

IUPAC[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
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccccc2O)C(C)(C)C1CC3
InChIInChI=1S/C35H50O3/c1-23(2)11-7-8-12-24-15-17-27-25-16-18-30-33(3,4)31(38-32(37)26-13-9-10-14-29(26)36)20-22-35(30,6)28(25)19-21-34(24,27)5/h9-11,13-14,24,27,30-31,36H,7-8,12,15-22H2,1-6H3
InChIKeyUFHJVPHSXUNRBC-UHFFFAOYSA-N
MW518.78 g/mol
LogP9.41
Rot. Bonds6

About [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

[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 (PubChem CID 139470547) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139470547
Molecular FormulaC35H50O3
Molecular Weight518.78 g/mol
Exact Mass518.38
IUPAC Name[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
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccccc2O)C(C)(C)C1CC3
InChIInChI=1S/C35H50O3/c1-23(2)11-7-8-12-24-15-17-27-25-16-18-30-33(3,4)31(38-32(37)26-13-9-10-14-29(26)36)20-22-35(30,6)28(25)19-21-34(24,27)5/h9-11,13-14,24,27,30-31,36H,7-8,12,15-22H2,1-6H3
InChIKeyUFHJVPHSXUNRBC-UHFFFAOYSA-N
XLogP9.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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] 8-azabicyclo[3.2.1]octane-3-carboxylate
CID 139470521
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405
[(3S,5R,10S,13R,14S,15R,17R)-15-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 139936814
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-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
[(3S,5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10626108
(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
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139425432
[(3S,5R,10S,13R,14S,17R)-17-[(2S)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13-tetramethyl-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 142653400
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,2-oxazole-5-carboxylate
CID 139425414

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccccc2O)C(C)(C)C1CC3.
What is the InChIKey of [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?
The InChIKey is UFHJVPHSXUNRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O3/c1-23(2)11-7-8-12-24-15-17-27-25-16-18-30-33(3,4)31(38-32(37)26-13-9-10-14-29(26)36)20-22-35(30,6)28(25)19-21-34(24,27)5/h9-11,13-14,24,27,30-31,36H,7-8,12,15-22H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 518.78 g/mol, XLogP of 9.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139470547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).