methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C46H61N5O8 — CID 130456477

About methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 130456477) has the molecular formula C46H61N5O8 and a molecular weight of 812.02 g/mol. Its IUPAC name is methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 130456477
• Molecular Formula: C46H61N5O8
• Molecular Weight: 812.02 g/mol
• Exact Mass: 811.45
• IUPAC Name: methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)NC[C@H](C)O)C2)C1
• InChI: InChI=1S/C46H61N5O8/c1-7-42(56)22-28-23-45(41(55)59-6,36-30(14-18-50(25-28)26-42)29-12-9-10-13-33(29)48-36)32-20-31-34(21-35(32)58-5)49(4)38-44(31)16-19-51-17-11-15-43(8-2,37(44)51)39(53)46(38,57)40(54)47-24-27(3)52/h9-13,15,20-21,27-28,37-39,48,52-53,56-57H,7-8,14,16-19,22-26H2,1-6H3,(H,47,54)/t27-,28?,37?,38?,39+,42?,43+,44?,45-,46-/m0/s1
• InChIKey: PTHCYVGGJBMRGZ-CQYSJLCTSA-N
• XLogP: 2.74
• TPSA: 171.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.02
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The IUPAC name of methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 130456477) is methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

What is the SMILES notation for methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The canonical SMILES for methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3C45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@]3(O)C(=O)NC[C@H](C)O)C2)C1.

What is the InChIKey of methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The InChIKey is PTHCYVGGJBMRGZ-CQYSJLCTSA-N. The full InChI is InChI=1S/C46H61N5O8/c1-7-42(56)22-28-23-45(41(55)59-6,36-30(14-18-50(25-28)26-42)29-12-9-10-13-33(29)48-36)32-20-31-34(21-35(32)58-5)49(4)38-44(31)16-19-51-17-11-15-43(8-2,37(44)51)39(53)46(38,57)40(54)47-24-27(3)52/h9-13,15,20-21,27-28,37-39,48,52-53,56-57H,7-8,14,16-19,22-26H2,1-6H3,(H,47,54)/t27-,28?,37?,38?,39+,42?,43+,44?,45-,46-/m0/s1.

What are the key properties of methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 812.02 g/mol, XLogP of 2.74, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S)-17-ethyl-13-[(10S,11R,12R)-12-ethyl-10,11-dihydroxy-10-[[(2S)-2-hydroxypropyl]carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 130456477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).