[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C34H52O5S — CID 620570

IUPAC[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(C)OS(=O)(=O)c4ccc(C)cc4)CCC32)C1
InChIInChI=1S/C34H52O5S/c1-22-7-12-28(13-8-22)40(36,37)39-24(3)10-9-23(2)30-15-16-31-29-14-11-26-21-27(38-25(4)35)17-19-33(26,5)32(29)18-20-34(30,31)6/h7-8,12-13,23-24,26-27,29-32H,9-11,14-21H2,1-6H3
InChIKeyRFYQTEWZQLAGPT-UHFFFAOYSA-N
MW572.85 g/mol
LogP8.10
Rot. Bonds8

About [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 620570) has the molecular formula C34H52O5S and a molecular weight of 572.85 g/mol. Its IUPAC name is [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID620570
Molecular FormulaC34H52O5S
Molecular Weight572.85 g/mol
Exact Mass572.35
IUPAC Name[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(C)OS(=O)(=O)c4ccc(C)cc4)CCC32)C1
InChIInChI=1S/C34H52O5S/c1-22-7-12-28(13-8-22)40(36,37)39-24(3)10-9-23(2)30-15-16-31-29-14-11-26-21-27(38-25(4)35)17-19-33(26,5)32(29)18-20-34(30,31)6/h7-8,12-13,23-24,26-27,29-32H,9-11,14-21H2,1-6H3
InChIKeyRFYQTEWZQLAGPT-UHFFFAOYSA-N
XLogP8.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373523
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(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
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 141307650
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70183191
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11969950
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 22210462
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101106941
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 620570) is [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(C)OS(=O)(=O)c4ccc(C)cc4)CCC32)C1.
What is the InChIKey of [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is RFYQTEWZQLAGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O5S/c1-22-7-12-28(13-8-22)40(36,37)39-24(3)10-9-23(2)30-15-16-31-29-14-11-26-21-27(38-25(4)35)17-19-33(26,5)32(29)18-20-34(30,31)6/h7-8,12-13,23-24,26-27,29-32H,9-11,14-21H2,1-6H3.
What are the key properties of [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 572.85 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-[5-(4-methylphenyl)sulfonyloxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 620570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).