(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(2-oxo-1H-pyridine-3-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

C34H46N8O8 — CID 131903824

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(2-oxo-1H-pyridine-3-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-(2-oxo-1H-pyridine-3-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 131903824) has the molecular formula C34H46N8O8 and a molecular weight of 694.79 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(2-oxo-1H-pyridine-3-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-(2-oxo-1H-pyridine-3-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: 131903824
• Molecular Formula: C34H46N8O8
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.34
• IUPAC Name: (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(2-oxo-1H-pyridine-3-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)c1ccc[nH]c1=O)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
• InChI: InChI=1S/C34H46N8O8/c1-21(2)17-26-32(46)38-29(22(3)43)33(47)36-12-5-6-14-41(34(48)25-9-7-13-35-31(25)45)15-8-16-42-19-24(39-40-42)20-50-28-18-23(30(44)37-26)10-11-27(28)49-4/h7,9-11,13,18-19,21-22,26,29,43H,5-6,8,12,14-17,20H2,1-4H3,(H,35,45)(H,36,47)(H,37,44)(H,38,46)/t22-,26-,29+/m1/s1
• InChIKey: NUSWWEGAASHWOM-DPOVLBOKSA-N
• XLogP: 1.01
• TPSA: 209.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
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-(2-oxo-1H-pyridine-3-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-(2-oxo-1H-pyridine-3-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 131903824) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(2-oxo-1H-pyridine-3-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-(2-oxo-1H-pyridine-3-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-(2-oxo-1H-pyridine-3-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)c1ccc[nH]c1=O)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-(2-oxo-1H-pyridine-3-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 NUSWWEGAASHWOM-DPOVLBOKSA-N. The full InChI is InChI=1S/C34H46N8O8/c1-21(2)17-26-32(46)38-29(22(3)43)33(47)36-12-5-6-14-41(34(48)25-9-7-13-35-31(25)45)15-8-16-42-19-24(39-40-42)20-50-28-18-23(30(44)37-26)10-11-27(28)49-4/h7,9-11,13,18-19,21-22,26,29,43H,5-6,8,12,14-17,20H2,1-4H3,(H,35,45)(H,36,47)(H,37,44)(H,38,46)/t22-,26-,29+/m1/s1.

What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-(2-oxo-1H-pyridine-3-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-(2-oxo-1H-pyridine-3-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 694.79 g/mol, XLogP of 1.01, 5 rotatable bonds, 5 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-(2-oxo-1H-pyridine-3-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 131903824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).