[(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

C32H34O7S2 — CID 88845956

About [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

[(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (PubChem CID 88845956) has the molecular formula C32H34O7S2 and a molecular weight of 594.75 g/mol. Its IUPAC name is [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 88845956
• Molecular Formula: C32H34O7S2
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.17
• IUPAC Name: [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2cc3c(c(OS(=O)(=O)c4ccc(C)cc4)c2)[C@H]2CC[C@]4(C)C(=O)CC[C@H]4[C@H]2CC3)cc1
• InChI: InChI=1S/C32H34O7S2/c1-20-4-9-24(10-5-20)40(34,35)38-23-18-22-8-13-26-27(16-17-32(3)28(26)14-15-30(32)33)31(22)29(19-23)39-41(36,37)25-11-6-21(2)7-12-25/h4-7,9-12,18-19,26-28H,8,13-17H2,1-3H3/t26-,27-,28-,32-/m0/s1
• InChIKey: QCBKCCPHRVFAKS-OAJQQGRKSA-N
• XLogP: 6.26
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate (CID 88845956) is [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc3c(c(OS(=O)(=O)c4ccc(C)cc4)c2)[C@H]2CC[C@]4(C)C(=O)CC[C@H]4[C@H]2CC3)cc1.

What is the InChIKey of [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?

The InChIKey is QCBKCCPHRVFAKS-OAJQQGRKSA-N. The full InChI is InChI=1S/C32H34O7S2/c1-20-4-9-24(10-5-20)40(34,35)38-23-18-22-8-13-26-27(16-17-32(3)28(26)14-15-30(32)33)31(22)29(19-23)39-41(36,37)25-11-6-21(2)7-12-25/h4-7,9-12,18-19,26-28H,8,13-17H2,1-3H3/t26-,27-,28-,32-/m0/s1.

What are the key properties of [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate?

[(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate has a molecular weight of 594.75 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,13S,14S)-13-methyl-1-(4-methylphenyl)sulfonyloxy-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88845956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).