(9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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

C34H36N4O7 — CID 160873630

About (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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 160873630) has the molecular formula C34H36N4O7 and a molecular weight of 612.68 g/mol. Its IUPAC name is (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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: 160873630
• Molecular Formula: C34H36N4O7
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.26
• IUPAC Name: (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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(nc2-c2nc(CO)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C34H36N4O7/c1-16(2)26-32-38-27(31-35-20(14-39)15-43-31)29(45-32)34-21-7-5-6-8-23(21)36-33(34)44-25-10-9-18(12-22(25)34)11-19(30(42)37-26)13-24(40)28(41)17(3)4/h5-10,12,15-17,19,26,28,33,36,39,41H,11,13-14H2,1-4H3,(H,37,42)/t19?,26-,28-,33-,34?/m0/s1
• InChIKey: SMBZRABROUTYJI-BQGZZHJUSA-N
• XLogP: 4.26
• TPSA: 159.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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 160873630) is (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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(nc2-c2nc(CO)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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 SMBZRABROUTYJI-BQGZZHJUSA-N. The full InChI is InChI=1S/C34H36N4O7/c1-16(2)26-32-38-27(31-35-20(14-39)15-43-31)29(45-32)34-21-7-5-6-8-23(21)36-33(34)44-25-10-9-18(12-22(25)34)11-19(30(42)37-26)13-24(40)28(41)17(3)4/h5-10,12,15-17,19,26,28,33,36,39,41H,11,13-14H2,1-4H3,(H,37,42)/t19?,26-,28-,33-,34?/m0/s1.

What are the key properties of (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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 612.68 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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 160873630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).