methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid

C51H74N5O14PS — CID 6918169

About methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid (PubChem CID 6918169) has the molecular formula C51H74N5O14PS and a molecular weight of 1044.21 g/mol. Its IUPAC name is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid.

Molecular Properties

• Compound Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
• PubChem CID: 6918169
• Molecular Formula: C51H74N5O14PS
• Molecular Weight: 1044.21 g/mol
• Exact Mass: 1043.47
• IUPAC Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
• SMILES: CCOP(=O)(OCC)[C@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(C)C.O=S(=O)(O)O
• InChI: InChI=1S/C51H72N5O10P.H2O4S/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4;1-5(2,3)4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58);(H2,1,2,3,4)/t32-,41+,42+,43-,44-,47+,48-,49-,50+,51+;/m1./s1
• InChIKey: BZUUMJJIORUJAU-XFLWUYJZSA-N
• XLogP: 4.96
• TPSA: 260.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.21
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

The IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid (CID 6918169) is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid.

What is the SMILES notation for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

The canonical SMILES for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid is CCOP(=O)(OCC)[C@H](NC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)C(C)C.O=S(=O)(O)O.

What is the InChIKey of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

The InChIKey is BZUUMJJIORUJAU-XFLWUYJZSA-N. The full InChI is InChI=1S/C51H72N5O10P.H2O4S/c1-10-47(60)27-32-28-50(46(59)64-9,40-34(19-23-55(29-32)30-47)33-17-14-15-18-37(33)52-40)36-25-35-38(26-39(36)63-8)54(7)43-49(35)21-24-56-22-16-20-48(11-2,42(49)56)44(57)51(43,61)45(58)53-41(31(5)6)67(62,65-12-3)66-13-4;1-5(2,3)4/h14-18,20,25-26,31-32,41-44,52,57,60-61H,10-13,19,21-24,27-30H2,1-9H3,(H,53,58);(H2,1,2,3,4)/t32-,41+,42+,43-,44-,47+,48-,49-,50+,51+;/m1./s1.

What are the key properties of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid has a molecular weight of 1044.21 g/mol, XLogP of 4.96, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(1S)-1-diethoxyphosphoryl-2-methylpropyl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid is sourced from PubChem (CID 6918169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).