(3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione

C41H37N2O11+ — CID 162961477

About (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione

(3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione (PubChem CID 162961477) has the molecular formula C41H37N2O11+ and a molecular weight of 733.75 g/mol. Its IUPAC name is (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
• PubChem CID: 162961477
• Molecular Formula: C41H37N2O11+
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.24
• IUPAC Name: (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
• SMILES: COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4[CH+]C=CC=C4N=C3)O[C@H](O2)[C@@]1(O)CO
• InChI: InChI=1S/C41H36N2O11/c1-22-13-24-14-26(50-2)15-32-35(24)37(47)34(22)31(45)18-43-17-29-23(7-5-10-28(29)39(43)48)8-6-12-52-38-36(46)33(54-40(53-32)41(38,49)21-44)20-51-19-25-16-42-30-11-4-3-9-27(25)30/h3-5,7,9-11,13-16,33,36,38,40,44,46,49H,8,17-21H2,1-2H3/p+1/t33-,36-,38+,40+,41-/m1/s1
• InChIKey: ZIDUYFNUPIFFNH-JSCWQBTISA-O
• XLogP: 2.85
• TPSA: 176.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?

The IUPAC name of (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione (CID 162961477) is (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione.

What is the SMILES notation for (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?

The canonical SMILES for (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione is COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@H]1[C@H](O)[C@@H](COCC3=C4[CH+]C=CC=C4N=C3)O[C@H](O2)[C@@]1(O)CO.

What is the InChIKey of (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?

The InChIKey is ZIDUYFNUPIFFNH-JSCWQBTISA-O. The full InChI is InChI=1S/C41H36N2O11/c1-22-13-24-14-26(50-2)15-32-35(24)37(47)34(22)31(45)18-43-17-29-23(7-5-10-28(29)39(43)48)8-6-12-52-38-36(46)33(54-40(53-32)41(38,49)21-44)20-51-19-25-16-42-30-11-4-3-9-27(25)30/h3-5,7,9-11,13-16,33,36,38,40,44,46,49H,8,17-21H2,1-2H3/p+1/t33-,36-,38+,40+,41-/m1/s1.

What are the key properties of (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?

(3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione has a molecular weight of 733.75 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione is sourced from PubChem (CID 162961477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).