(18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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

C36H47N9O7S — CID 131927896

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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 131927896) has the molecular formula C36H47N9O7S and a molecular weight of 749.90 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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: 131927896
• Molecular Formula: C36H47N9O7S
• Molecular Weight: 749.90 g/mol
• Exact Mass: 749.33
• IUPAC Name: (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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(-c3ncc[nH]3)s1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
• InChI: InChI=1S/C36H47N9O7S/c1-22(2)18-26-34(48)41-31(23(3)46)35(49)39-12-5-6-15-44(36(50)30-11-10-29(53-30)32-37-13-14-38-32)16-7-17-45-20-25(42-43-45)21-52-28-19-24(33(47)40-26)8-9-27(28)51-4/h8-11,13-14,19-20,22-23,26,31,46H,5-7,12,15-18,21H2,1-4H3,(H,37,38)(H,39,49)(H,40,47)(H,41,48)/t23-,26-,31+/m1/s1
• InChIKey: LIODMLRSKGGYHD-XUHJDFEOSA-N
• XLogP: 2.77
• TPSA: 205.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.90
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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 131927896) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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(-c3ncc[nH]3)s1)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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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 LIODMLRSKGGYHD-XUHJDFEOSA-N. The full InChI is InChI=1S/C36H47N9O7S/c1-22(2)18-26-34(48)41-31(23(3)46)35(49)39-12-5-6-15-44(36(50)30-11-10-29(53-30)32-37-13-14-38-32)16-7-17-45-20-25(42-43-45)21-52-28-19-24(33(47)40-26)8-9-27(28)51-4/h8-11,13-14,19-20,22-23,26,31,46H,5-7,12,15-18,21H2,1-4H3,(H,37,38)(H,39,49)(H,40,47)(H,41,48)/t23-,26-,31+/m1/s1.

What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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 749.90 g/mol, XLogP of 2.77, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21R)-18-[(1R)-1-hydroxyethyl]-11-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-27-methoxy-21-(2-methylpropyl)-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 131927896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).