[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate

C34H44O5S — CID 101007001

IUPAC[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@H](C2)C[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@@H](C)OC(=O)c4ccccc4)CC[C@@H]23)cc1
InChIInChI=1S/C34H44O5S/c1-22-10-12-27(13-11-22)40(36,37)39-26-16-18-33(3)25(20-26)21-28-30-15-14-29(34(30,4)19-17-31(28)33)23(2)38-32(35)24-8-6-5-7-9-24/h5-13,23,25-26,28-31H,14-21H2,1-4H3/t23-,25-,26+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeySZVUBZAPUKQRSL-RLXKUHFDSA-N
MW564.79 g/mol
LogP7.58
Rot. Bonds6

About [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate

[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate (PubChem CID 101007001) has the molecular formula C34H44O5S and a molecular weight of 564.79 g/mol. Its IUPAC name is [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
PubChem CID101007001
Molecular FormulaC34H44O5S
Molecular Weight564.79 g/mol
Exact Mass564.29
IUPAC Name[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@H](C2)C[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@@H](C)OC(=O)c4ccccc4)CC[C@@H]23)cc1
InChIInChI=1S/C34H44O5S/c1-22-10-12-27(13-11-22)40(36,37)39-26-16-18-33(3)25(20-26)21-28-30-15-14-29(34(30,4)19-17-31(28)33)23(2)38-32(35)24-8-6-5-7-9-24/h5-13,23,25-26,28-31H,14-21H2,1-4H3/t23-,25-,26+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeySZVUBZAPUKQRSL-RLXKUHFDSA-N
XLogP7.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate with MolForge

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Related Compounds

[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate
CID 101006998
[(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
[(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,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11944635
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
[(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
[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
[(3S,5S,8R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 169443992
[(3R,5S,8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 25424941
[(1S)-1-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate
CID 166170884

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate (CID 101007001) is [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@H](C2)C[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@@H](C)OC(=O)c4ccccc4)CC[C@@H]23)cc1.
What is the InChIKey of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
The InChIKey is SZVUBZAPUKQRSL-RLXKUHFDSA-N. The full InChI is InChI=1S/C34H44O5S/c1-22-10-12-27(13-11-22)40(36,37)39-26-16-18-33(3)25(20-26)21-28-30-15-14-29(34(30,4)19-17-31(28)33)23(2)38-32(35)24-8-6-5-7-9-24/h5-13,23,25-26,28-31H,14-21H2,1-4H3/t23-,25-,26+,28+,29-,30+,31+,33+,34-/m1/s1.
What are the key properties of [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate?
[(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate has a molecular weight of 564.79 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-3a,5b-dimethyl-8-(4-methylphenyl)sulfonyloxy-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethyl] benzoate is sourced from PubChem (CID 101007001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).