(9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one

C35H38N4O6 — CID 159159398

About (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one

(9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one (PubChem CID 159159398) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one.

Molecular Properties

• Compound Name: (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
• PubChem CID: 159159398
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
• SMILES: Cc1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)C[C@H](CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
• InChI: InChI=1S/C35H38N4O6/c1-17(2)27(41)24(40)15-20-13-19-11-12-25-22(14-19)35(21-9-7-8-10-23(21)37-33(35)44-25)29-26(31-36-18(3)16-43-31)38-32(45-29)28(34(4,5)6)39-30(20)42/h7-12,14,16-17,20,27-28,33,37,41H,13,15H2,1-6H3,(H,39,42)/t20-,27+,28-,33+,35?/m1/s1
• InChIKey: FNUHQSQJTNAIKU-CRHGJMHJSA-N
• XLogP: 5.47
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?

The IUPAC name of (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one (CID 159159398) is (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one.

What is the SMILES notation for (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?

The canonical SMILES for (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one is Cc1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)C[C@H](CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.

What is the InChIKey of (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?

The InChIKey is FNUHQSQJTNAIKU-CRHGJMHJSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-17(2)27(41)24(40)15-20-13-19-11-12-25-22(14-19)35(21-9-7-8-10-23(21)37-33(35)44-25)29-26(31-36-18(3)16-43-31)38-32(45-29)28(34(4,5)6)39-30(20)42/h7-12,14,16-17,20,27-28,33,37,41H,13,15H2,1-6H3,(H,39,42)/t20-,27+,28-,33+,35?/m1/s1.

What are the key properties of (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?

(9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one has a molecular weight of 610.71 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,16R,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-(4-methyl-1,3-oxazol-2-yl)-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one is sourced from PubChem (CID 159159398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).