(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

C38H48N8O7 — CID 131908359

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (PubChem CID 131908359) has the molecular formula C38H48N8O7 and a molecular weight of 728.85 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.

Molecular Properties

• Compound Name: (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
• PubChem CID: 131908359
• Molecular Formula: C38H48N8O7
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.36
• IUPAC Name: (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
• SMILES: COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc3ncccc13)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
• InChI: InChI=1S/C38H48N8O7/c1-24(2)20-31-36(49)42-34(25(3)47)37(50)40-15-5-6-17-45(38(51)29-10-7-12-30-28(29)11-8-16-39-30)18-9-19-46-22-27(43-44-46)23-53-33-21-26(35(48)41-31)13-14-32(33)52-4/h7-8,10-14,16,21-22,24-25,31,34,47H,5-6,9,15,17-20,23H2,1-4H3,(H,40,50)(H,41,48)(H,42,49)/t25-,31-,34+/m1/s1
• InChIKey: DRAITHBTSBUAOM-LZDWAJIASA-N
• XLogP: 2.87
• TPSA: 189.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

The IUPAC name of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (CID 131908359) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.

What is the SMILES notation for (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

The canonical SMILES for (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc3ncccc13)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O.

What is the InChIKey of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

The InChIKey is DRAITHBTSBUAOM-LZDWAJIASA-N. The full InChI is InChI=1S/C38H48N8O7/c1-24(2)20-31-36(49)42-34(25(3)47)37(50)40-15-5-6-17-45(38(51)29-10-7-12-30-28(29)11-8-16-39-30)18-9-19-46-22-27(43-44-46)23-53-33-21-26(35(48)41-31)13-14-32(33)52-4/h7-8,10-14,16,21-22,24-25,31,34,47H,5-6,9,15,17-20,23H2,1-4H3,(H,40,50)(H,41,48)(H,42,49)/t25-,31-,34+/m1/s1.

What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione has a molecular weight of 728.85 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(quinoline-5-carbonyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is sourced from PubChem (CID 131908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).