(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone

C24H32ClN7O6 — CID 131902227

About (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone

(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone (PubChem CID 131902227) has the molecular formula C24H32ClN7O6 and a molecular weight of 550.02 g/mol. Its IUPAC name is (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone.

Molecular Properties

• Compound Name: (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
• PubChem CID: 131902227
• Molecular Formula: C24H32ClN7O6
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.21
• IUPAC Name: (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C24H32ClN7O6/c1-12(2)19-23(36)27-13(3)21(34)26-10-16-11-32(31-30-16)7-8-38-18-6-5-15(25)9-17(18)22(35)29-20(14(4)33)24(37)28-19/h5-6,9,11-14,19-20,33H,7-8,10H2,1-4H3,(H,26,34)(H,27,36)(H,28,37)(H,29,35)/t13-,14-,19+,20+/m1/s1
• InChIKey: RVQMOJRABXPZGV-NSMLZSOPSA-N
• XLogP: -0.23
• TPSA: 176.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?

The IUPAC name of (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone (CID 131902227) is (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone.

What is the SMILES notation for (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?

The canonical SMILES for (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone is CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?

The InChIKey is RVQMOJRABXPZGV-NSMLZSOPSA-N. The full InChI is InChI=1S/C24H32ClN7O6/c1-12(2)19-23(36)27-13(3)21(34)26-10-16-11-32(31-30-16)7-8-38-18-6-5-15(25)9-17(18)22(35)29-20(14(4)33)24(37)28-19/h5-6,9,11-14,19-20,33H,7-8,10H2,1-4H3,(H,26,34)(H,27,36)(H,28,37)(H,29,35)/t13-,14-,19+,20+/m1/s1.

What are the key properties of (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?

(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone has a molecular weight of 550.02 g/mol, XLogP of -0.23, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone is sourced from PubChem (CID 131902227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).