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

C35H41NO7 — CID 174275385

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174275385) 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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174275385
• 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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: Cn1c(Cc2ccc(CO)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/C35H41NO7/c1-33-13-12-24(39)15-22(33)8-10-25-26-16-30-35(29(41)19-38,34(26,2)17-28(40)31(25)33)43-32(42-30)27-11-9-23(36(27)3)14-20-4-6-21(18-37)7-5-20/h4-7,9,11-13,15,25-26,28,30-32,37-38,40H,8,10,14,16-19H2,1-3H3/t25-,26-,28-,30+,31+,32+,33-,34-,35+/m0/s1
• InChIKey: YYUNLJCLJDPWNW-NDZHPTPASA-N
• XLogP: 3.71
• 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	3.71
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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174275385) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is Cn1c(Cc2ccc(CO)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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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 YYUNLJCLJDPWNW-NDZHPTPASA-N. The full InChI is InChI=1S/C35H41NO7/c1-33-13-12-24(39)15-22(33)8-10-25-26-16-30-35(29(41)19-38,34(26,2)17-28(40)31(25)33)43-32(42-30)27-11-9-23(36(27)3)14-20-4-6-21(18-37)7-5-20/h4-7,9,11-13,15,25-26,28,30-32,37-38,40H,8,10,14,16-19H2,1-3H3/t25-,26-,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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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 3.71, 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-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-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 174275385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).