methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C45H54N4O9 — CID 100953816

About methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 100953816) has the molecular formula C45H54N4O9 and a molecular weight of 794.95 g/mol. Its IUPAC name is methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 100953816
• Molecular Formula: C45H54N4O9
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.39
• IUPAC Name: methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)n3c4c(c5ccccc53)CCN(C1)[C@H]42
• InChI: InChI=1S/C45H54N4O9/c1-7-41(53)22-26-23-44(39(51)56-5,49-32-13-10-9-12-27(32)28-14-18-48(24-41)34(26)35(28)49)30-20-29-31(21-33(30)55-4)46-36-43(29)16-19-47-17-11-15-42(8-2,37(43)47)38(58-25(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,26,34,36-38,46,53-54H,7-8,14,16-19,22-24H2,1-6H3/t26-,34+,36-,37+,38-,41+,42-,43+,44-,45+/m1/s1
• InChIKey: QRRUHFVRJATVKY-NXQIUATGSA-N
• XLogP: 3.95
• TPSA: 152.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	3.95
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 (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 100953816) is methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)n3c4c(c5ccccc53)CCN(C1)[C@H]42.

What is the InChIKey of methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is QRRUHFVRJATVKY-NXQIUATGSA-N. The full InChI is InChI=1S/C45H54N4O9/c1-7-41(53)22-26-23-44(39(51)56-5,49-32-13-10-9-12-27(32)28-14-18-48(24-41)34(26)35(28)49)30-20-29-31(21-33(30)55-4)46-36-43(29)16-19-47-17-11-15-42(8-2,37(43)47)38(58-25(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,26,34,36-38,46,53-54H,7-8,14,16-19,22-24H2,1-6H3/t26-,34+,36-,37+,38-,41+,42-,43+,44-,45+/m1/s1.

What are the key properties of methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 794.95 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 100953816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).