1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

C34H41NO6S — CID 174275820

About 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (PubChem CID 174275820) has the molecular formula C34H41NO6S and a molecular weight of 591.77 g/mol. Its IUPAC name is 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
• PubChem CID: 174275820
• Molecular Formula: C34H41NO6S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.27
• IUPAC Name: 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
• 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(Cc4ccc(CS)cc4)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C34H41NO6S/c1-32-11-9-24(37)13-23(32)7-8-25-26-14-29-34(28(39)18-36,33(26,2)15-27(38)30(25)32)41-31(40-29)22-10-12-35(17-22)16-20-3-5-21(19-42)6-4-20/h3-6,9-13,17,24-27,29-31,36-38,42H,7-8,14-16,18-19H2,1-2H3/t24?,25-,26-,27-,29+,30+,31+,32-,33-,34+/m0/s1
• InChIKey: SRLQMDKLHVGOSS-PCPJLYBTSA-N
• XLogP: 4.36
• TPSA: 101.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (CID 174275820) is 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone 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(Cc4ccc(CS)cc4)c3)O[C@]12C(=O)CO.

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

The InChIKey is SRLQMDKLHVGOSS-PCPJLYBTSA-N. The full InChI is InChI=1S/C34H41NO6S/c1-32-11-9-24(37)13-23(32)7-8-25-26-14-29-34(28(39)18-36,33(26,2)15-27(38)30(25)32)41-31(40-29)22-10-12-35(17-22)16-20-3-5-21(19-42)6-4-20/h3-6,9-13,17,24-27,29-31,36-38,42H,7-8,14-16,18-19H2,1-2H3/t24?,25-,26-,27-,29+,30+,31+,32-,33-,34+/m0/s1.

What are the key properties of 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?

1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone has a molecular weight of 591.77 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11,16-dihydroxy-9,13-dimethyl-6-[1-[[4-(sulfanylmethyl)phenyl]methyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 174275820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).