(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid

C41H55N5O9S — CID 90678793

About (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid

(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid (PubChem CID 90678793) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid
• PubChem CID: 90678793
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid
• SMILES: CC[C@]1(O)C[C@@H]2C[C@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CCN(C2)C1.O=S(=O)(O)O
• InChI: InChI=1S/C41H53N5O5.H2O4S/c1-5-38(49)21-24-18-28(33-26(12-16-45(22-24)23-38)25-10-7-8-11-30(25)43-33)27-19-29-31(20-32(27)51-4)44(3)35-40(29)14-17-46-15-9-13-39(6-2,34(40)46)36(47)41(35,50)37(42)48;1-5(2,3)4/h7-11,13,19-20,24,28,34-36,43,47,49-50H,5-6,12,14-18,21-23H2,1-4H3,(H2,42,48);(H2,1,2,3,4)/t24-,28+,34-,35+,36+,38-,39+,40+,41-;/m0./s1
• InChIKey: HFAVHCFQVMSBMO-WHYXBGLMSA-N
• XLogP: 2.75
• TPSA: 213.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid?

The IUPAC name of (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid (CID 90678793) is (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid.

What is the SMILES notation for (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid?

The canonical SMILES for (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid is CC[C@]1(O)C[C@@H]2C[C@H](c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CCN(C2)C1.O=S(=O)(O)O.

What is the InChIKey of (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid?

The InChIKey is HFAVHCFQVMSBMO-WHYXBGLMSA-N. The full InChI is InChI=1S/C41H53N5O5.H2O4S/c1-5-38(49)21-24-18-28(33-26(12-16-45(22-24)23-38)25-10-7-8-11-30(25)43-33)27-19-29-31(20-32(27)51-4)44(3)35-40(29)14-17-46-15-9-13-39(6-2,34(40)46)36(47)41(35,50)37(42)48;1-5(2,3)4/h7-11,13,19-20,24,28,34-36,43,47,49-50H,5-6,12,14-18,21-23H2,1-4H3,(H2,42,48);(H2,1,2,3,4)/t24-,28+,34-,35+,36+,38-,39+,40+,41-;/m0./s1.

What are the key properties of (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid?

(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid has a molecular weight of 793.98 g/mol, XLogP of 2.75, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxamide;sulfuric acid is sourced from PubChem (CID 90678793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).