(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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

C33H38N2O7 — CID 176767796

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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 176767796) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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: 176767796
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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: Cn1c(Oc2ccc(N)cc2)ccc1[C@@H]1O[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/C33H38N2O7/c1-31-13-12-20(37)14-18(31)4-9-22-23-15-27-33(26(39)17-36,32(23,2)16-25(38)29(22)31)42-30(41-27)24-10-11-28(35(24)3)40-21-7-5-19(34)6-8-21/h5-8,10-14,22-23,25,27,29-30,36,38H,4,9,15-17,34H2,1-3H3/t22-,23-,25-,27+,29+,30+,31-,32-,33+/m0/s1
• InChIKey: INBNLMNYVYVSLQ-GFKGBVRASA-N
• XLogP: 4.00
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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 176767796) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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 Cn1c(Oc2ccc(N)cc2)ccc1[C@@H]1O[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,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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 INBNLMNYVYVSLQ-GFKGBVRASA-N. The full InChI is InChI=1S/C33H38N2O7/c1-31-13-12-20(37)14-18(31)4-9-22-23-15-27-33(26(39)17-36,32(23,2)16-25(38)29(22)31)42-30(41-27)24-10-11-28(35(24)3)40-21-7-5-19(34)6-8-21/h5-8,10-14,22-23,25,27,29-30,36,38H,4,9,15-17,34H2,1-3H3/t22-,23-,25-,27+,29+,30+,31-,32-,33+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[5-(4-aminophenoxy)-1-methylpyrrol-2-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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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 574.67 g/mol, XLogP of 4.00, 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-[5-(4-aminophenoxy)-1-methylpyrrol-2-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 176767796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).