(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C34H38N2O7 — CID 176767857

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 176767857) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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: 176767857
• Molecular Formula: C34H38N2O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.27
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccn(C(=O)Cc4cccc(N)c4)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C34H38N2O7/c1-32-10-8-23(38)14-21(32)6-7-24-25-15-28-34(27(40)18-37,33(25,2)16-26(39)30(24)32)43-31(42-28)20-9-11-36(17-20)29(41)13-19-4-3-5-22(35)12-19/h3-5,8-12,14,17,24-26,28,30-31,37,39H,6-7,13,15-16,18,35H2,1-2H3/t24-,25-,26-,28+,30+,31+,32-,33-,34+/m0/s1
• InChIKey: KGKOHHWQPBOWPZ-GDYHXHFKSA-N
• XLogP: 3.56
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 176767857) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccn(C(=O)Cc4cccc(N)c4)c3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 KGKOHHWQPBOWPZ-GDYHXHFKSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-32-10-8-23(38)14-21(32)6-7-24-25-15-28-34(27(40)18-37,33(25,2)16-26(39)30(24)32)43-31(42-28)20-9-11-36(17-20)29(41)13-19-4-3-5-22(35)12-19/h3-5,8-12,14,17,24-26,28,30-31,37,39H,6-7,13,15-16,18,35H2,1-2H3/t24-,25-,26-,28+,30+,31+,32-,33-,34+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 586.69 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[2-(3-aminophenyl)acetyl]pyrrol-3-yl]-11-hydroxy-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 176767857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).