butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate

C48H65N5O7 — CID 160688387

About butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate

butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate (PubChem CID 160688387) has the molecular formula C48H65N5O7 and a molecular weight of 824.08 g/mol. Its IUPAC name is butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate
• PubChem CID: 160688387
• Molecular Formula: C48H65N5O7
• Molecular Weight: 824.08 g/mol
• Exact Mass: 823.49
• IUPAC Name: butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate
• SMILES: CCCCOC(=O)NCC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C)CC7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
• InChI: InChI=1S/C48H65N5O7/c1-7-10-22-60-43(56)49-27-38(54)48(58)41-47(18-21-53-19-13-17-46(9-3,40(47)53)42(48)55)33-23-34(37(59-6)24-36(33)51(41)5)44(4)25-30-26-45(57,8-2)29-52(28-30)20-16-32-31-14-11-12-15-35(31)50-39(32)44/h11-15,17,23-24,30,40-42,50,55,57-58H,7-10,16,18-22,25-29H2,1-6H3,(H,49,56)/t30?,40-,41+,42+,44+,45?,46+,47+,48-/m0/s1
• InChIKey: QTXHKVGFRQNYEG-MSELUFTMSA-N
• XLogP: 5.19
• TPSA: 150.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate?

The IUPAC name of butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate (CID 160688387) is butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate?

The canonical SMILES for butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate is CCCCOC(=O)NCC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C)CC7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.

What is the InChIKey of butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate?

The InChIKey is QTXHKVGFRQNYEG-MSELUFTMSA-N. The full InChI is InChI=1S/C48H65N5O7/c1-7-10-22-60-43(56)49-27-38(54)48(58)41-47(18-21-53-19-13-17-46(9-3,40(47)53)42(48)55)33-23-34(37(59-6)24-36(33)51(41)5)44(4)25-30-26-45(57,8-2)29-52(28-30)20-16-32-31-14-11-12-15-35(31)50-39(32)44/h11-15,17,23-24,30,40-42,50,55,57-58H,7-10,16,18-22,25-29H2,1-6H3,(H,49,56)/t30?,40-,41+,42+,44+,45?,46+,47+,48-/m0/s1.

What are the key properties of butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate?

butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate has a molecular weight of 824.08 g/mol, XLogP of 5.19, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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-10-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 160688387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).