(1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H39NO6S — CID 167614460

About (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 167614460) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 167614460
• Molecular Formula: C35H39NO6S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.25
• IUPAC Name: (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@@]1(c2ccc(Sc3ccc(N)cc3)cc2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1
• InChI: InChI=1S/C35H39NO6S/c1-32-15-14-23(38)16-21(32)6-13-26-27-17-30-35(29(40)19-37,33(27,2)18-28(39)31(26)32)42-34(3,41-30)20-4-9-24(10-5-20)43-25-11-7-22(36)8-12-25/h4-5,7-12,14-16,26-28,30-31,37,39H,6,13,17-19,36H2,1-3H3/t26-,27-,28-,30-,31+,32-,33-,34+,35-/m0/s1
• InChIKey: OJVZKFXAMCVCKM-YPAMMUMBSA-N
• XLogP: 5.20
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
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 (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 167614460) is (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@@]1(c2ccc(Sc3ccc(N)cc3)cc2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1.

What is the InChIKey of (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is OJVZKFXAMCVCKM-YPAMMUMBSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-32-15-14-23(38)16-21(32)6-13-26-27-17-30-35(29(40)19-37,33(27,2)18-28(39)31(26)32)42-34(3,41-30)20-4-9-24(10-5-20)43-25-11-7-22(36)8-12-25/h4-5,7-12,14-16,26-28,30-31,37,39H,6,13,17-19,36H2,1-3H3/t26-,27-,28-,30-,31+,32-,33-,34+,35-/m0/s1.

What are the key properties of (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 601.77 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,6R,8R,9S,11S,12S,13R)-6-[4-(4-aminophenyl)sulfanylphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 167614460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).