methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate

C38H48Cl2N2O10 — CID 10930714

IUPACmethyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C38H48Cl2N2O10/c1-21(2)17-30-36(47)51-28(22(3)33(44)32(40)24-12-14-25(15-13-24)35(46)50-7)9-8-10-31(43)42-27(19-23-11-16-29(49-6)26(39)18-23)34(45)41-20-38(4,5)37(48)52-30/h8,10-16,18,21-22,27-28,30,32-33,44H,9,17,19-20H2,1-7H3,(H,41,45)(H,42,43)/b10-8+/t22-,27+,28-,30-,32-,33+/m0/s1
InChIKeyCDKCXUBFGLGPCW-FGGZVBKASA-N
MW763.71 g/mol
LogP5.11
Rot. Bonds10

About methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate

methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate (PubChem CID 10930714) has the molecular formula C38H48Cl2N2O10 and a molecular weight of 763.71 g/mol. Its IUPAC name is methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate
PubChem CID10930714
Molecular FormulaC38H48Cl2N2O10
Molecular Weight763.71 g/mol
Exact Mass762.27
IUPAC Namemethyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate
SMILESCOC(=O)c1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C38H48Cl2N2O10/c1-21(2)17-30-36(47)51-28(22(3)33(44)32(40)24-12-14-25(15-13-24)35(46)50-7)9-8-10-31(43)42-27(19-23-11-16-29(49-6)26(39)18-23)34(45)41-20-38(4,5)37(48)52-30/h8,10-16,18,21-22,27-28,30,32-33,44H,9,17,19-20H2,1-7H3,(H,41,45)(H,42,43)/b10-8+/t22-,27+,28-,30-,32-,33+/m0/s1
InChIKeyCDKCXUBFGLGPCW-FGGZVBKASA-N
XLogP5.11
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.71
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate?
The IUPAC name of methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate (CID 10930714) is methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate is COC(=O)c1ccc([C@H](Cl)[C@H](O)[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1.
What is the InChIKey of methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate?
The InChIKey is CDKCXUBFGLGPCW-FGGZVBKASA-N. The full InChI is InChI=1S/C38H48Cl2N2O10/c1-21(2)17-30-36(47)51-28(22(3)33(44)32(40)24-12-14-25(15-13-24)35(46)50-7)9-8-10-31(43)42-27(19-23-11-16-29(49-6)26(39)18-23)34(45)41-20-38(4,5)37(48)52-30/h8,10-16,18,21-22,27-28,30,32-33,44H,9,17,19-20H2,1-7H3,(H,41,45)(H,42,43)/b10-8+/t22-,27+,28-,30-,32-,33+/m0/s1.
What are the key properties of methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate?
methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate has a molecular weight of 763.71 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R,3R)-1-chloro-3-[(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-2-hydroxybutyl]benzoate is sourced from PubChem (CID 10930714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).