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

C35H41NO7 — CID 174275720

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174275720) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174275720
• Molecular Formula: C35H41NO7
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.29
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: Cc1cc(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)ccc1CO
• InChI: InChI=1S/C35H41NO7/c1-20-12-21(4-5-23(20)18-37)16-36-11-9-22(17-36)32-42-30-14-27-26-7-6-24-13-25(39)8-10-33(24,2)31(26)28(40)15-34(27,3)35(30,43-32)29(41)19-38/h4-5,8-13,17,26-28,30-32,37-38,40H,6-7,14-16,18-19H2,1-3H3/t26-,27-,28-,30+,31+,32+,33-,34-,35+/m0/s1
• InChIKey: NLYJXOAVMQBXGU-WWBNNTNKSA-N
• XLogP: 3.94
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174275720) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cc1cc(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)ccc1CO.

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

The InChIKey is NLYJXOAVMQBXGU-WWBNNTNKSA-N. The full InChI is InChI=1S/C35H41NO7/c1-20-12-21(4-5-23(20)18-37)16-36-11-9-22(17-36)32-42-30-14-27-26-7-6-24-13-25(39)8-10-33(24,2)31(26)28(40)15-34(27,3)35(30,43-32)29(41)19-38/h4-5,8-13,17,26-28,30-32,37-38,40H,6-7,14-16,18-19H2,1-3H3/t26-,27-,28-,30+,31+,32+,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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 587.71 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[[4-(hydroxymethyl)-3-methylphenyl]methyl]pyrrol-3-yl]-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 174275720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).