(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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

C34H48N8O7S — CID 131905495

IUPAC(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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)Cc1csc(C)n1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C34H48N8O7S/c1-21(2)15-27-33(46)38-31(22(3)43)34(47)35-11-6-7-12-41(30(44)17-25-20-50-23(4)36-25)13-8-14-42-18-26(39-40-42)19-49-29-16-24(32(45)37-27)9-10-28(29)48-5/h9-10,16,18,20-22,27,31,43H,6-8,11-15,17,19H2,1-5H3,(H,35,47)(H,37,45)(H,38,46)/t22-,27-,31+/m1/s1
InChIKeyZOXBHNJCSQSDER-XVQWFWDQSA-N
MW712.87 g/mol
LogP2.01
Rot. Bonds6

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 131905495) has the molecular formula C34H48N8O7S and a molecular weight of 712.87 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 CID131905495
Molecular FormulaC34H48N8O7S
Molecular Weight712.87 g/mol
Exact Mass712.34
IUPAC Name(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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)Cc1csc(C)n1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C34H48N8O7S/c1-21(2)15-27-33(46)38-31(22(3)43)34(47)35-11-6-7-12-41(30(44)17-25-20-50-23(4)36-25)13-8-14-42-18-26(39-40-42)19-49-29-16-24(32(45)37-27)9-10-28(29)48-5/h9-10,16,18,20-22,27,31,43H,6-8,11-15,17,19H2,1-5H3,(H,35,47)(H,37,45)(H,38,46)/t22-,27-,31+/m1/s1
InChIKeyZOXBHNJCSQSDER-XVQWFWDQSA-N
XLogP2.01
TPSA189.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 131905495) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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)Cc1csc(C)n1)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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 ZOXBHNJCSQSDER-XVQWFWDQSA-N. The full InChI is InChI=1S/C34H48N8O7S/c1-21(2)15-27-33(46)38-31(22(3)43)34(47)35-11-6-7-12-41(30(44)17-25-20-50-23(4)36-25)13-8-14-42-18-26(39-40-42)19-49-29-16-24(32(45)37-27)9-10-28(29)48-5/h9-10,16,18,20-22,27,31,43H,6-8,11-15,17,19H2,1-5H3,(H,35,47)(H,37,45)(H,38,46)/t22-,27-,31+/m1/s1.
What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 712.87 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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-(2-methyl-1,3-thiazol-4-yl)acetyl]-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 131905495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).