(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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

C36H42N4O6 — CID 158184214

About (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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 158184214) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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: 158184214
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2C(=O)N2CCC[C@H]2C)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C36H42N4O6/c1-18(2)28-33-39-29(34(44)40-14-8-9-20(40)5)31(46-33)36-23-10-6-7-11-25(23)37-35(36)45-27-13-12-21(16-24(27)36)15-22(32(43)38-28)17-26(41)30(42)19(3)4/h6-7,10-13,16,18-20,22,28,30,35,37,42H,8-9,14-15,17H2,1-5H3,(H,38,43)/t20-,22?,28+,30+,35+,36?/m1/s1
• InChIKey: BIWMLOVKMUHDJZ-BMEGOBDYSA-N
• XLogP: 4.74
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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 158184214) is (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2C(=O)N2CCC[C@H]2C)[C@H](C(C)C)NC1=O.

What is the InChIKey of (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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 BIWMLOVKMUHDJZ-BMEGOBDYSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-18(2)28-33-39-29(34(44)40-14-8-9-20(40)5)31(46-33)36-23-10-6-7-11-25(23)37-35(36)45-27-13-12-21(16-24(27)36)15-22(32(43)38-28)17-26(41)30(42)19(3)4/h6-7,10-13,16,18-20,22,28,30,35,37,42H,8-9,14-15,17H2,1-5H3,(H,38,43)/t20-,22?,28+,30+,35+,36?/m1/s1.

What are the key properties of (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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 626.75 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-22-[(2R)-2-methylpyrrolidine-1-carbonyl]-19-propan-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 158184214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).