[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

C33H50O3S — CID 4007164

IUPAC[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
InChIInChI=1S/C33H50O3S/c1-22(2)7-6-8-24(4)31-17-18-32-30-15-11-25-21-26(12-16-28(25)29(30)19-20-33(31,32)5)36-37(34,35)27-13-9-23(3)10-14-27/h9-11,13-14,22,24,26,28-32H,6-8,12,15-21H2,1-5H3
InChIKeyWLXZYBUVBHLRRX-UHFFFAOYSA-N
MW526.83 g/mol
LogP8.72
Rot. Bonds8

About [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (PubChem CID 4007164) has the molecular formula C33H50O3S and a molecular weight of 526.83 g/mol. Its IUPAC name is [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
PubChem CID4007164
Molecular FormulaC33H50O3S
Molecular Weight526.83 g/mol
Exact Mass526.35
IUPAC Name[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
InChIInChI=1S/C33H50O3S/c1-22(2)7-6-8-24(4)31-17-18-32-30-15-11-25-21-26(12-16-28(25)29(30)19-20-33(31,32)5)36-37(34,35)27-13-9-23(3)10-14-27/h9-11,13-14,22,24,26,28-32H,6-8,12,15-21H2,1-5H3
InChIKeyWLXZYBUVBHLRRX-UHFFFAOYSA-N
XLogP8.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 175164102
[(3S,8S,9S,10S,13R,14S,17R)-10-formyl-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 22296447
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 45044216
[(3R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125034244
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 21140217
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzenesulfonate
CID 11533804
[(1S,3R,5S,8S,9S,10S,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 99600579
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 99600711
[(3S,8S,9S,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-10-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21140457
potassium [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 23691953
potassium [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 56924612
sodium [(3S,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 126963488

Frequently Asked Questions

What is the IUPAC name of [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (CID 4007164) is [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.
What is the InChIKey of [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The InChIKey is WLXZYBUVBHLRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3S/c1-22(2)7-6-8-24(4)31-17-18-32-30-15-11-25-21-26(12-16-28(25)29(30)19-20-33(31,32)5)36-37(34,35)27-13-9-23(3)10-14-27/h9-11,13-14,22,24,26,28-32H,6-8,12,15-21H2,1-5H3.
What are the key properties of [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate has a molecular weight of 526.83 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 4007164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).