[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate

C32H44O4S — CID 99568896

IUPAC[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate
SMILESCC(=O)[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C32H44O4S/c1-21-8-11-26(12-9-21)37(34,35)36-25-14-17-30(3)23(19-25)10-13-27-28(30)15-18-31(4)29(27)20-24-7-5-6-16-32(24,31)22(2)33/h8-12,24-25,27-29H,5-7,13-20H2,1-4H3/t24-,25+,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyKMDHIRGFRAIIQQ-LMHFJQHQSA-N
MW524.77 g/mol
LogP7.41
Rot. Bonds4

About [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate

[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate (PubChem CID 99568896) has the molecular formula C32H44O4S and a molecular weight of 524.77 g/mol. Its IUPAC name is [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate
PubChem CID99568896
Molecular FormulaC32H44O4S
Molecular Weight524.77 g/mol
Exact Mass524.30
IUPAC Name[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate
SMILESCC(=O)[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C32H44O4S/c1-21-8-11-26(12-9-21)37(34,35)36-25-14-17-30(3)23(19-25)10-13-27-28(30)15-18-31(4)29(27)20-24-7-5-6-16-32(24,31)22(2)33/h8-12,24-25,27-29H,5-7,13-20H2,1-4H3/t24-,25+,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyKMDHIRGFRAIIQQ-LMHFJQHQSA-N
XLogP7.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,4aS,4bR,6aR,6bR,10aS,11aR,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate
CID 163069614
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702
[(2R,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 7091673
1-(2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl)ethanone
CID 2854334
1-[(2S,4aR,4bR,6aR,6bR,10aR,11aR,11bS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
CID 124899393
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897156
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 58752705
[(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,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(4-methylphenyl)sulfonyloxybutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169103260
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(1R,2R,4S,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 124902458

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate (CID 99568896) is [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate is CC(=O)[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate?
The InChIKey is KMDHIRGFRAIIQQ-LMHFJQHQSA-N. The full InChI is InChI=1S/C32H44O4S/c1-21-8-11-26(12-9-21)37(34,35)36-25-14-17-30(3)23(19-25)10-13-27-28(30)15-18-31(4)29(27)20-24-7-5-6-16-32(24,31)22(2)33/h8-12,24-25,27-29H,5-7,13-20H2,1-4H3/t24-,25+,27-,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate?
[(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate has a molecular weight of 524.77 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,4bS,6aS,6bS,10aR,11aS,11bR)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 99568896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).