(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C34H37NO7S — CID 134492130

About (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 134492130) has the molecular formula C34H37NO7S and a molecular weight of 603.74 g/mol. Its IUPAC name is (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 134492130
• Molecular Formula: C34H37NO7S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.23
• IUPAC Name: (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C34H37NO7S/c1-32-15-13-23(37)17-21(32)5-12-26-27(32)14-16-33(2)28(26)18-30-34(33,29(38)19-36)42-31(41-30)20-3-8-24(9-4-20)43(39,40)25-10-6-22(35)7-11-25/h3-4,6-11,13,15,17,26-28,30-31,36H,5,12,14,16,18-19,35H2,1-2H3/t26-,27+,28+,30-,31-,32+,33+,34-/m1/s1
• InChIKey: HLBZSSFPVJZMEU-KQTPDZDSSA-N
• XLogP: 4.73
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 134492130) is (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is HLBZSSFPVJZMEU-KQTPDZDSSA-N. The full InChI is InChI=1S/C34H37NO7S/c1-32-15-13-23(37)17-21(32)5-12-26-27(32)14-16-33(2)28(26)18-30-34(33,29(38)19-36)42-31(41-30)20-3-8-24(9-4-20)43(39,40)25-10-6-22(35)7-11-25/h3-4,6-11,13,15,17,26-28,30-31,36H,5,12,14,16,18-19,35H2,1-2H3/t26-,27+,28+,30-,31-,32+,33+,34-/m1/s1.

What are the key properties of (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 603.74 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 134492130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).