(18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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

C32H47N9O6S — CID 131937522

About (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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 131937522) has the molecular formula C32H47N9O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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: 131937522
• Molecular Formula: C32H47N9O6S
• Molecular Weight: 685.85 g/mol
• Exact Mass: 685.34
• IUPAC Name: (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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(Cc1cnc(N)s1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
• InChI: InChI=1S/C32H47N9O6S/c1-20(2)14-25-30(44)37-28(21(3)42)31(45)34-10-5-6-11-40(18-24-16-35-32(33)48-24)12-7-13-41-17-23(38-39-41)19-47-27-15-22(29(43)36-25)8-9-26(27)46-4/h8-9,15-17,20-21,25,28,42H,5-7,10-14,18-19H2,1-4H3,(H2,33,35)(H,34,45)(H,36,43)(H,37,44)/t21-,25-,28+/m1/s1
• InChIKey: FVKQEFVYEUDXTB-LQCMOVKCSA-N
• XLogP: 1.72
• TPSA: 198.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.85
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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 131937522) is (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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(Cc1cnc(N)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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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 FVKQEFVYEUDXTB-LQCMOVKCSA-N. The full InChI is InChI=1S/C32H47N9O6S/c1-20(2)14-25-30(44)37-28(21(3)42)31(45)34-10-5-6-11-40(18-24-16-35-32(33)48-24)12-7-13-41-17-23(38-39-41)19-47-27-15-22(29(43)36-25)8-9-26(27)46-4/h8-9,15-17,20-21,25,28,42H,5-7,10-14,18-19H2,1-4H3,(H2,33,35)(H,34,45)(H,36,43)(H,37,44)/t21-,25-,28+/m1/s1.

What are the key properties of (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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 685.85 g/mol, XLogP of 1.72, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21R)-11-[(2-amino-1,3-thiazol-5-yl)methyl]-18-[(1R)-1-hydroxyethyl]-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 131937522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).