N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide

C36H34N4O8 — CID 162632042

About N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide

N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide (PubChem CID 162632042) has the molecular formula C36H34N4O8 and a molecular weight of 650.69 g/mol. Its IUPAC name is N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide
• PubChem CID: 162632042
• Molecular Formula: C36H34N4O8
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide
• SMILES: COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3cccc4c3CCC4=O)C[C@H]1C(=O)NCc1nc-2oc1C
• InChI: InChI=1S/C36H34N4O8/c1-19-26-17-37-35(45)27-16-22(38-34(44)25-5-3-4-24-23(25)9-11-28(24)41)18-40(27)33(43)13-7-20-6-10-29(42)31(14-20)48-32-15-21(36(39-26)47-19)8-12-30(32)46-2/h3-6,8,10,12,14-15,22,27,42H,7,9,11,13,16-18H2,1-2H3,(H,37,45)(H,38,44)/t22-,27-/m0/s1
• InChIKey: YKFPXRUKGUHHLH-CUNXSJBXSA-N
• XLogP: 4.25
• TPSA: 160.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide?

The IUPAC name of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide (CID 162632042) is N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide.

What is the SMILES notation for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide?

The canonical SMILES for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3cccc4c3CCC4=O)C[C@H]1C(=O)NCc1nc-2oc1C.

What is the InChIKey of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide?

The InChIKey is YKFPXRUKGUHHLH-CUNXSJBXSA-N. The full InChI is InChI=1S/C36H34N4O8/c1-19-26-17-37-35(45)27-16-22(38-34(44)25-5-3-4-24-23(25)9-11-28(24)41)18-40(27)33(43)13-7-20-6-10-29(42)31(14-20)48-32-15-21(36(39-26)47-19)8-12-30(32)46-2/h3-6,8,10,12,14-15,22,27,42H,7,9,11,13,16-18H2,1-2H3,(H,37,45)(H,38,44)/t22-,27-/m0/s1.

What are the key properties of N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide?

N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide has a molecular weight of 650.69 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9S,11S)-20-hydroxy-24-methoxy-4-methyl-8,14-dioxo-3,22-dioxa-7,13,29-triazapentacyclo[21.3.1.12,5.117,21.09,13]nonacosa-1(27),2(29),4,17(28),18,20,23,25-octaen-11-yl]-1-oxo-2,3-dihydroindene-4-carboxamide is sourced from PubChem (CID 162632042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).