(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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

C34H40N2O7 — CID 176767853

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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-[(3-amino-4-methoxyphenyl)methyl]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 176767853) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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-[(3-amino-4-methoxyphenyl)methyl]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: 176767853
• Molecular Formula: C34H40N2O7
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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: COc1ccc(Cn2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2)cc1N
• InChI: InChI=1S/C34H40N2O7/c1-32-10-8-22(38)13-21(32)5-6-23-24-14-29-34(28(40)18-37,33(24,2)15-26(39)30(23)32)43-31(42-29)20-9-11-36(17-20)16-19-4-7-27(41-3)25(35)12-19/h4,7-13,17,23-24,26,29-31,37,39H,5-6,14-16,18,35H2,1-3H3/t23-,24-,26-,29+,30+,31+,32-,33-,34+/m0/s1
• InChIKey: HCCRPRBAZZUMDD-IZVSYGJRSA-N
• XLogP: 3.73
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.73
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-[(3-amino-4-methoxyphenyl)methyl]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-[(3-amino-4-methoxyphenyl)methyl]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 176767853) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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-[(3-amino-4-methoxyphenyl)methyl]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-[(3-amino-4-methoxyphenyl)methyl]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 COc1ccc(Cn2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2)cc1N.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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 HCCRPRBAZZUMDD-IZVSYGJRSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-32-10-8-22(38)13-21(32)5-6-23-24-14-29-34(28(40)18-37,33(24,2)15-26(39)30(23)32)43-31(42-29)20-9-11-36(17-20)16-19-4-7-27(41-3)25(35)12-19/h4,7-13,17,23-24,26,29-31,37,39H,5-6,14-16,18,35H2,1-3H3/t23-,24-,26-,29+,30+,31+,32-,33-,34+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[(3-amino-4-methoxyphenyl)methyl]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-[(3-amino-4-methoxyphenyl)methyl]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 588.70 g/mol, XLogP of 3.73, 6 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-[(3-amino-4-methoxyphenyl)methyl]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 176767853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).