2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol

C40H63NO11S2 — CID 162836516

IUPAC2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
SMILESCNCC1CCC(Oc2cc3c(cc2O)C(CCO)SSCC(O)C(Cc2cc(OC)c(O)c(OCO)c2)C(O)CC(OCO)CC3)CC1CCC(C)C
InChIInChI=1S/C40H63NO11S2/c1-24(2)5-6-26-16-30(10-8-28(26)20-41-3)52-36-17-27-7-9-29(50-22-43)18-33(45)32(13-25-14-37(49-4)40(48)38(15-25)51-23-44)35(47)21-53-54-39(11-12-42)31(27)19-34(36)46/h14-15,17,19,24,26,28-30,32-33,35,39,41-48H,5-13,16,18,20-23H2,1-4H3
InChIKeyRNSOXIUYHBTONR-UHFFFAOYSA-N
MW798.07 g/mol
LogP5.31
Rot. Bonds16

About 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol

2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (PubChem CID 162836516) has the molecular formula C40H63NO11S2 and a molecular weight of 798.07 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
PubChem CID162836516
Molecular FormulaC40H63NO11S2
Molecular Weight798.07 g/mol
Exact Mass797.38
IUPAC Name2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
SMILESCNCC1CCC(Oc2cc3c(cc2O)C(CCO)SSCC(O)C(Cc2cc(OC)c(O)c(OCO)c2)C(O)CC(OCO)CC3)CC1CCC(C)C
InChIInChI=1S/C40H63NO11S2/c1-24(2)5-6-26-16-30(10-8-28(26)20-41-3)52-36-17-27-7-9-29(50-22-43)18-33(45)32(13-25-14-37(49-4)40(48)38(15-25)51-23-44)35(47)21-53-54-39(11-12-42)31(27)19-34(36)46/h14-15,17,19,24,26,28-30,32-33,35,39,41-48H,5-13,16,18,20-23H2,1-4H3
InChIKeyRNSOXIUYHBTONR-UHFFFAOYSA-N
XLogP5.31
TPSA190.56 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500798.07
LogP ≤ 55.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The IUPAC name of 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (CID 162836516) is 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.
What is the SMILES notation for 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The canonical SMILES for 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is CNCC1CCC(Oc2cc3c(cc2O)C(CCO)SSCC(O)C(Cc2cc(OC)c(O)c(OCO)c2)C(O)CC(OCO)CC3)CC1CCC(C)C.
What is the InChIKey of 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The InChIKey is RNSOXIUYHBTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63NO11S2/c1-24(2)5-6-26-16-30(10-8-28(26)20-41-3)52-36-17-27-7-9-29(50-22-43)18-33(45)32(13-25-14-37(49-4)40(48)38(15-25)51-23-44)35(47)21-53-54-39(11-12-42)31(27)19-34(36)46/h14-15,17,19,24,26,28-30,32-33,35,39,41-48H,5-13,16,18,20-23H2,1-4H3.
What are the key properties of 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol has a molecular weight of 798.07 g/mol, XLogP of 5.31, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[4-(methylaminomethyl)-3-(3-methylbutyl)cyclohexyl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is sourced from PubChem (CID 162836516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).