(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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

C35H35F3N4O6 — CID 162232989

About (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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 162232989) has the molecular formula C35H35F3N4O6 and a molecular weight of 664.68 g/mol. Its IUPAC name is (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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: 162232989
• Molecular Formula: C35H35F3N4O6
• Molecular Weight: 664.68 g/mol
• Exact Mass: 664.25
• IUPAC Name: (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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: CC(C)[C@H](O)C(=O)C[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(CC(F)(F)F)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C35H35F3N4O6/c1-16(2)26-32-42-27(31-39-20(15-46-31)14-34(36,37)38)29(48-32)35-21-7-5-6-8-23(21)40-33(35)47-25-10-9-18(12-22(25)35)11-19(30(45)41-26)13-24(43)28(44)17(3)4/h5-10,12,15-17,19,26,28,33,40,44H,11,13-14H2,1-4H3,(H,41,45)/t19-,26+,28+,33+,35?/m1/s1
• InChIKey: ZVRKAQPAWRBKJC-JVBBQSNCSA-N
• XLogP: 5.87
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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 162232989) is (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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 CC(C)[C@H](O)C(=O)C[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(CC(F)(F)F)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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 ZVRKAQPAWRBKJC-JVBBQSNCSA-N. The full InChI is InChI=1S/C35H35F3N4O6/c1-16(2)26-32-42-27(31-39-20(15-46-31)14-34(36,37)38)29(48-32)35-21-7-5-6-8-23(21)40-33(35)47-25-10-9-18(12-22(25)35)11-19(30(45)41-26)13-24(43)28(44)17(3)4/h5-10,12,15-17,19,26,28,33,40,44H,11,13-14H2,1-4H3,(H,41,45)/t19-,26+,28+,33+,35?/m1/s1.

What are the key properties of (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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 664.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-22-[4-(2,2,2-trifluoroethyl)-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 162232989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).