S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

C35H31N5O8S — CID 131839650

About S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (PubChem CID 131839650) has the molecular formula C35H31N5O8S and a molecular weight of 681.73 g/mol. Its IUPAC name is S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate.

Molecular Properties

• Compound Name: S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
• PubChem CID: 131839650
• Molecular Formula: C35H31N5O8S
• Molecular Weight: 681.73 g/mol
• Exact Mass: 681.19
• IUPAC Name: S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
• SMILES: COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@]45c4cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c4C(O)=C[C@H]35)cc2cc1O
• InChI: InChI=1S/C35H31N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,26,36-38,41-43H,4-5,12-13H2,1-3H3/t15-,26+,35-/m1/s1
• InChIKey: OESODJCGPOHTAZ-ZIQOZRHBSA-N
• XLogP: 4.81
• TPSA: 184.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?

The IUPAC name of S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (CID 131839650) is S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate.

What is the SMILES notation for S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?

The canonical SMILES for S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate is COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@]45c4cc(C(=O)N6CCc7c6c(O)c(OC)c6[nH]c(C(=O)SC)cc76)[nH]c4C(O)=C[C@H]35)cc2cc1O.

What is the InChIKey of S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?

The InChIKey is OESODJCGPOHTAZ-ZIQOZRHBSA-N. The full InChI is InChI=1S/C35H31N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,26,36-38,41-43H,4-5,12-13H2,1-3H3/t15-,26+,35-/m1/s1.

What are the key properties of S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?

S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate has a molecular weight of 681.73 g/mol, XLogP of 4.81, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 5-hydroxy-6-[(1R,9S,12S)-7-hydroxy-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,7-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate is sourced from PubChem (CID 131839650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).