(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[[5-amino-2-(hydroxymethyl)phenyl]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 174274922

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[[5-amino-2-(hydroxymethyl)phenyl]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-[[5-amino-2-(hydroxymethyl)phenyl]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 174274922) 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-[[5-amino-2-(hydroxymethyl)phenyl]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-[[5-amino-2-(hydroxymethyl)phenyl]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: 174274922
• 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-[[5-amino-2-(hydroxymethyl)phenyl]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: 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(Cc4cc(N)ccc4CO)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C34H40N2O7/c1-32-9-7-24(39)12-22(32)4-6-25-26-13-29-34(28(41)18-38,33(26,2)14-27(40)30(25)32)43-31(42-29)19-8-10-36(15-19)16-21-11-23(35)5-3-20(21)17-37/h3,5,7-12,15,25-27,29-31,37-38,40H,4,6,13-14,16-18,35H2,1-2H3/t25-,26-,27-,29+,30+,31+,32-,33-,34+/m0/s1
• InChIKey: SJMCPMZXFVBASS-ZAHWGWTDSA-N
• XLogP: 3.21
• TPSA: 144.24 Ų
• H-Bond Donors: 4
• 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	3.21
H-Bond Donors ≤ 5	4
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-[[5-amino-2-(hydroxymethyl)phenyl]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-[[5-amino-2-(hydroxymethyl)phenyl]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 174274922) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[[5-amino-2-(hydroxymethyl)phenyl]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-[[5-amino-2-(hydroxymethyl)phenyl]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-[[5-amino-2-(hydroxymethyl)phenyl]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 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(Cc4cc(N)ccc4CO)c3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[1-[[5-amino-2-(hydroxymethyl)phenyl]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 SJMCPMZXFVBASS-ZAHWGWTDSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-32-9-7-24(39)12-22(32)4-6-25-26-13-29-34(28(41)18-38,33(26,2)14-27(40)30(25)32)43-31(42-29)19-8-10-36(15-19)16-21-11-23(35)5-3-20(21)17-37/h3,5,7-12,15,25-27,29-31,37-38,40H,4,6,13-14,16-18,35H2,1-2H3/t25-,26-,27-,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-[[5-amino-2-(hydroxymethyl)phenyl]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-[[5-amino-2-(hydroxymethyl)phenyl]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 3.21, 6 rotatable bonds, 4 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-[[5-amino-2-(hydroxymethyl)phenyl]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 174274922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).