(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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

C35H47N9O7S — CID 131896573

IUPAC(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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
SMILESCOc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1c(C)nc3sccn13)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C35H47N9O7S/c1-21(2)17-26-32(47)39-29(23(4)45)33(48)36-11-6-7-12-42(34(49)30-22(3)37-35-44(30)15-16-52-35)13-8-14-43-19-25(40-41-43)20-51-28-18-24(31(46)38-26)9-10-27(28)50-5/h9-10,15-16,18-19,21,23,26,29,45H,6-8,11-14,17,20H2,1-5H3,(H,36,48)(H,38,46)(H,39,47)/t23-,26-,29+/m1/s1
InChIKeyTXAOMURQPPNGRE-FIYSCABWSA-N
MW737.88 g/mol
LogP2.34
Rot. Bonds5

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 131896573) has the molecular formula C35H47N9O7S and a molecular weight of 737.88 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 CID131896573
Molecular FormulaC35H47N9O7S
Molecular Weight737.88 g/mol
Exact Mass737.33
IUPAC Name(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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
SMILESCOc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)c1c(C)nc3sccn13)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C35H47N9O7S/c1-21(2)17-26-32(47)39-29(23(4)45)33(48)36-11-6-7-12-42(34(49)30-22(3)37-35-44(30)15-16-52-35)13-8-14-43-19-25(40-41-43)20-51-28-18-24(31(46)38-26)9-10-27(28)50-5/h9-10,15-16,18-19,21,23,26,29,45H,6-8,11-14,17,20H2,1-5H3,(H,36,48)(H,38,46)(H,39,47)/t23-,26-,29+/m1/s1
InChIKeyTXAOMURQPPNGRE-FIYSCABWSA-N
XLogP2.34
TPSA194.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.88
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 131896573) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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)c1c(C)nc3sccn13)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-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 TXAOMURQPPNGRE-FIYSCABWSA-N. The full InChI is InChI=1S/C35H47N9O7S/c1-21(2)17-26-32(47)39-29(23(4)45)33(48)36-11-6-7-12-42(34(49)30-22(3)37-35-44(30)15-16-52-35)13-8-14-43-19-25(40-41-43)20-51-28-18-24(31(46)38-26)9-10-27(28)50-5/h9-10,15-16,18-19,21,23,26,29,45H,6-8,11-14,17,20H2,1-5H3,(H,36,48)(H,38,46)(H,39,47)/t23-,26-,29+/m1/s1.
What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 737.88 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-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 131896573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).