3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile

C36H46N8O7 — CID 131949061

About 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile

3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile (PubChem CID 131949061) has the molecular formula C36H46N8O7 and a molecular weight of 702.81 g/mol. Its IUPAC name is 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile
• PubChem CID: 131949061
• Molecular Formula: C36H46N8O7
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.35
• IUPAC Name: 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile
• SMILES: COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc(C#N)c1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
• InChI: InChI=1S/C36H46N8O7/c1-23(2)17-29-34(47)40-32(24(3)45)35(48)38-13-5-6-14-43(36(49)27-10-7-9-25(18-27)20-37)15-8-16-44-21-28(41-42-44)22-51-31-19-26(33(46)39-29)11-12-30(31)50-4/h7,9-12,18-19,21,23-24,29,32,45H,5-6,8,13-17,22H2,1-4H3,(H,38,48)(H,39,46)(H,40,47)/t24-,29-,32+/m1/s1
• InChIKey: CBZAUFXGSBBDOC-UIMUBZIISA-N
• XLogP: 2.19
• TPSA: 200.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile?

The IUPAC name of 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile (CID 131949061) is 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile.

What is the SMILES notation for 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile?

The canonical SMILES for 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile is COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1cccc(C#N)c1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O.

What is the InChIKey of 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile?

The InChIKey is CBZAUFXGSBBDOC-UIMUBZIISA-N. The full InChI is InChI=1S/C36H46N8O7/c1-23(2)17-29-34(47)40-32(24(3)45)35(48)38-13-5-6-14-43(36(49)27-10-7-9-25(18-27)20-37)15-8-16-44-21-28(41-42-44)22-51-31-19-26(33(46)39-29)11-12-30(31)50-4/h7,9-12,18-19,21,23-24,29,32,45H,5-6,8,13-17,22H2,1-4H3,(H,38,48)(H,39,46)(H,40,47)/t24-,29-,32+/m1/s1.

What are the key properties of 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile?

3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile has a molecular weight of 702.81 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-17,20,23-trioxo-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-11-carbonyl]benzonitrile is sourced from PubChem (CID 131949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).