(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone

C31H39N7O6S — CID 131889167

IUPAC(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
SMILESCSCC[C@@H]1NC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C31H39N7O6S/c1-20(39)27-31(43)34-26(17-21-7-4-3-5-8-21)29(41)32-18-23-19-38(37-36-23)14-6-15-44-24-11-9-22(10-12-24)28(40)33-25(13-16-45-2)30(42)35-27/h3-5,7-12,19-20,25-27,39H,6,13-18H2,1-2H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)/t20-,25+,26-,27+/m1/s1
InChIKeyMNLMGXHAXAURPC-YJECHUCRSA-N
MW637.76 g/mol
LogP0.82
Rot. Bonds6

About (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone

(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone (PubChem CID 131889167) has the molecular formula C31H39N7O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone.

Molecular Properties

Compound Name(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
PubChem CID131889167
Molecular FormulaC31H39N7O6S
Molecular Weight637.76 g/mol
Exact Mass637.27
IUPAC Name(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
SMILESCSCC[C@@H]1NC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C31H39N7O6S/c1-20(39)27-31(43)34-26(17-21-7-4-3-5-8-21)29(41)32-18-23-19-38(37-36-23)14-6-15-44-24-11-9-22(10-12-24)28(40)33-25(13-16-45-2)30(42)35-27/h3-5,7-12,19-20,25-27,39H,6,13-18H2,1-2H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)/t20-,25+,26-,27+/m1/s1
InChIKeyMNLMGXHAXAURPC-YJECHUCRSA-N
XLogP0.82
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone?
The IUPAC name of (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone (CID 131889167) is (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone.
What is the SMILES notation for (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone?
The canonical SMILES for (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone is CSCC[C@@H]1NC(=O)c2ccc(cc2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone?
The InChIKey is MNLMGXHAXAURPC-YJECHUCRSA-N. The full InChI is InChI=1S/C31H39N7O6S/c1-20(39)27-31(43)34-26(17-21-7-4-3-5-8-21)29(41)32-18-23-19-38(37-36-23)14-6-15-44-24-11-9-22(10-12-24)28(40)33-25(13-16-45-2)30(42)35-27/h3-5,7-12,19-20,25-27,39H,6,13-18H2,1-2H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)/t20-,25+,26-,27+/m1/s1.
What are the key properties of (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone?
(13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone has a molecular weight of 637.76 g/mol, XLogP of 0.82, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16S,19S)-13-benzyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone is sourced from PubChem (CID 131889167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).