[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

C34H40O6S — CID 125031026

IUPAC[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@@H]4C(=O)C[C@]3(C)C2=O)cc1
InChIInChI=1S/C34H40O6S/c1-21-5-12-27(13-6-21)41(37,38)40-26-15-16-33(2)24(19-26)9-14-28-29-18-23(17-22-7-10-25(39-4)11-8-22)32(36)34(29,3)20-30(35)31(28)33/h5-8,10-13,17,24,26,28-29,31H,9,14-16,18-20H2,1-4H3/b23-17+/t24-,26+,28-,29+,31-,33-,34-/m0/s1
InChIKeyLEIIVFATEXFRNO-AYLTZFKYSA-N
MW576.76 g/mol
LogP6.56
Rot. Bonds5

About [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (PubChem CID 125031026) has the molecular formula C34H40O6S and a molecular weight of 576.76 g/mol. Its IUPAC name is [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
PubChem CID125031026
Molecular FormulaC34H40O6S
Molecular Weight576.76 g/mol
Exact Mass576.25
IUPAC Name[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@@H]4C(=O)C[C@]3(C)C2=O)cc1
InChIInChI=1S/C34H40O6S/c1-21-5-12-27(13-6-21)41(37,38)40-26-15-16-33(2)24(19-26)9-14-28-29-18-23(17-22-7-10-25(39-4)11-8-22)32(36)34(29,3)20-30(35)31(28)33/h5-8,10-13,17,24,26,28-29,31H,9,14-16,18-20H2,1-4H3/b23-17+/t24-,26+,28-,29+,31-,33-,34-/m0/s1
InChIKeyLEIIVFATEXFRNO-AYLTZFKYSA-N
XLogP6.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (CID 125031026) is [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@@H]4C(=O)C[C@]3(C)C2=O)cc1.
What is the InChIKey of [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
The InChIKey is LEIIVFATEXFRNO-AYLTZFKYSA-N. The full InChI is InChI=1S/C34H40O6S/c1-21-5-12-27(13-6-21)41(37,38)40-26-15-16-33(2)24(19-26)9-14-28-29-18-23(17-22-7-10-25(39-4)11-8-22)32(36)34(29,3)20-30(35)31(28)33/h5-8,10-13,17,24,26,28-29,31H,9,14-16,18-20H2,1-4H3/b23-17+/t24-,26+,28-,29+,31-,33-,34-/m0/s1.
What are the key properties of [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?
[(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate has a molecular weight of 576.76 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9R,10S,13S,14R,16E)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-11,17-dioxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 125031026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).