methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate

C52H65N5O9 — CID 89011581

About methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate (PubChem CID 89011581) has the molecular formula C52H65N5O9 and a molecular weight of 904.12 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
• PubChem CID: 89011581
• Molecular Formula: C52H65N5O9
• Molecular Weight: 904.12 g/mol
• Exact Mass: 903.48
• IUPAC Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
• SMILES: CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(Nc4ccc(OC)cc4)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]31[C@H]45)C2
• InChI: InChI=1S/C52H65N5O9/c1-9-30-21-31-25-51(48(59)64-7,44-37(28-56(26-30)27-31)36-22-34(13-16-40(36)54-44)53-33-11-14-35(62-5)15-12-33)39-23-38-41(24-42(39)63-6)55(4)47-50(38)18-20-57-19-17-32(10-2)43(45(50)57)46(66-29(3)58)52(47,61)49(60)65-8/h11-16,21-24,31-32,39,42-43,45-47,53-54,61H,9-10,17-20,25-28H2,1-8H3/t31-,32?,39?,42?,43?,45+,46-,47-,50-,51+,52-/m1/s1
• InChIKey: WAXQLMCRYRYVCT-AESJQGFHSA-N
• XLogP: 6.23
• TPSA: 155.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.12
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate (CID 89011581) is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(Nc4ccc(OC)cc4)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]31[C@H]45)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The InChIKey is WAXQLMCRYRYVCT-AESJQGFHSA-N. The full InChI is InChI=1S/C52H65N5O9/c1-9-30-21-31-25-51(48(59)64-7,44-37(28-56(26-30)27-31)36-22-34(13-16-40(36)54-44)53-33-11-14-35(62-5)15-12-33)39-23-38-41(24-42(39)63-6)55(4)47-50(38)18-20-57-19-17-32(10-2)43(45(50)57)46(66-29(3)58)52(47,61)49(60)65-8/h11-16,21-24,31-32,39,42-43,45-47,53-54,61H,9-10,17-20,25-28H2,1-8H3/t31-,32?,39?,42?,43?,45+,46-,47-,50-,51+,52-/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate has a molecular weight of 904.12 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(4-methoxyanilino)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate is sourced from PubChem (CID 89011581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).