[(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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

C32H37N3O7 — CID 143728568

About [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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-[(1,3-benzodioxole-5-carbonylamino)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 143728568) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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-[(1,3-benzodioxole-5-carbonylamino)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: 143728568
• Molecular Formula: C32H37N3O7
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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)c4ccc5c(c4)OCO5)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C32H37N3O7/c1-5-30-11-6-13-35-14-12-31(27(30)35)22-9-8-21(39-4)16-23(22)34(3)28(31)32(38,29(30)42-19(2)36)17-33-26(37)20-7-10-24-25(15-20)41-18-40-24/h6-11,15-16,27-29,38H,5,12-14,17-18H2,1-4H3,(H,33,37)/t27-,28+,29+,30?,31+,32-/m0/s1
• InChIKey: VMEPGJBSWDJSMX-PMPMZEGFSA-N
• XLogP: 2.63
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(1,3-benzodioxole-5-carbonylamino)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-[(1,3-benzodioxole-5-carbonylamino)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 143728568) is [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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-[(1,3-benzodioxole-5-carbonylamino)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-[(1,3-benzodioxole-5-carbonylamino)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)c4ccc5c(c4)OCO5)[C@@H]1OC(C)=O)[C@@H]32.

What is the InChIKey of [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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 VMEPGJBSWDJSMX-PMPMZEGFSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-5-30-11-6-13-35-14-12-31(27(30)35)22-9-8-21(39-4)16-23(22)34(3)28(31)32(38,29(30)42-19(2)36)17-33-26(37)20-7-10-24-25(15-20)41-18-40-24/h6-11,15-16,27-29,38H,5,12-14,17-18H2,1-4H3,(H,33,37)/t27-,28+,29+,30?,31+,32-/m0/s1.

What are the key properties of [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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-[(1,3-benzodioxole-5-carbonylamino)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 575.66 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10S,11R,19R)-10-[(1,3-benzodioxole-5-carbonylamino)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 143728568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).