(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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

C33H48N8O6S — CID 131906841

IUPAC(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(Cc1scnc1C)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C33H48N8O6S/c1-21(2)15-26-32(44)37-30(23(4)42)33(45)34-11-6-7-12-40(18-29-22(3)35-20-48-29)13-8-14-41-17-25(38-39-41)19-47-28-16-24(31(43)36-26)9-10-27(28)46-5/h9-10,16-17,20-21,23,26,30,42H,6-8,11-15,18-19H2,1-5H3,(H,34,45)(H,36,43)(H,37,44)/t23-,26-,30+/m1/s1
InChIKeyPAVRELLNRDCAQL-DNBKINIGSA-N
MW684.86 g/mol
LogP2.44
Rot. Bonds6

About (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 131906841) has the molecular formula C33H48N8O6S and a molecular weight of 684.86 g/mol. Its IUPAC name is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 CID131906841
Molecular FormulaC33H48N8O6S
Molecular Weight684.86 g/mol
Exact Mass684.34
IUPAC Name(18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(Cc1scnc1C)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
InChIInChI=1S/C33H48N8O6S/c1-21(2)15-26-32(44)37-30(23(4)42)33(45)34-11-6-7-12-40(18-29-22(3)35-20-48-29)13-8-14-41-17-25(38-39-41)19-47-28-16-24(31(43)36-26)9-10-27(28)46-5/h9-10,16-17,20-21,23,26,30,42H,6-8,11-15,18-19H2,1-5H3,(H,34,45)(H,36,43)(H,37,44)/t23-,26-,30+/m1/s1
InChIKeyPAVRELLNRDCAQL-DNBKINIGSA-N
XLogP2.44
TPSA172.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 131906841) is (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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(Cc1scnc1C)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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 PAVRELLNRDCAQL-DNBKINIGSA-N. The full InChI is InChI=1S/C33H48N8O6S/c1-21(2)15-26-32(44)37-30(23(4)42)33(45)34-11-6-7-12-40(18-29-22(3)35-20-48-29)13-8-14-41-17-25(38-39-41)19-47-28-16-24(31(43)36-26)9-10-27(28)46-5/h9-10,16-17,20-21,23,26,30,42H,6-8,11-15,18-19H2,1-5H3,(H,34,45)(H,36,43)(H,37,44)/t23-,26-,30+/m1/s1.
What are the key properties of (18S,21R)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-11-[(4-methyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 684.86 g/mol, XLogP of 2.44, 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-[(4-methyl-1,3-thiazol-5-yl)methyl]-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 131906841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).