[(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate

C31H36ClN3O5 — CID 143728457

About [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate

[(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate (PubChem CID 143728457) has the molecular formula C31H36ClN3O5 and a molecular weight of 566.10 g/mol. Its IUPAC name is [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate.

Molecular Properties

• Compound Name: [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
• PubChem CID: 143728457
• Molecular Formula: C31H36ClN3O5
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.23
• IUPAC Name: [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate
• SMILES: CCC12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)c4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C31H36ClN3O5/c1-5-29-12-7-14-35-15-13-30(26(29)35)23-11-10-22(39-4)17-24(23)34(3)27(30)31(38,28(29)40-19(2)36)18-33-25(37)20-8-6-9-21(32)16-20/h6-12,16-17,26-28,38H,5,13-15,18H2,1-4H3,(H,33,37)/t26-,27+,28+,29?,30+,31-/m0/s1
• InChIKey: KUEKWAQJAVVDNG-LXYJIFTMSA-N
• XLogP: 3.55
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?

The IUPAC name of [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate (CID 143728457) is [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate.

What is the SMILES notation for [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?

The canonical SMILES for [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate is CCC12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)c4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32.

What is the InChIKey of [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?

The InChIKey is KUEKWAQJAVVDNG-LXYJIFTMSA-N. The full InChI is InChI=1S/C31H36ClN3O5/c1-5-29-12-7-14-35-15-13-30(26(29)35)23-11-10-22(39-4)17-24(23)34(3)27(30)31(38,28(29)40-19(2)36)18-33-25(37)20-8-6-9-21(32)16-20/h6-12,16-17,26-28,38H,5,13-15,18H2,1-4H3,(H,33,37)/t26-,27+,28+,29?,30+,31-/m0/s1.

What are the key properties of [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate?

[(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate has a molecular weight of 566.10 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10S,11R,19R)-10-[[(3-chlorobenzoyl)amino]methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate is sourced from PubChem (CID 143728457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).