3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate

C36H54NO17- — CID 58091218

IUPAC3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
SMILESCOc1ccc(C(=O)NCC2OCCC(OC3OC(CO)C(O)C(OC(CC4CCCCC4)C(=O)[O-])C3O)C2OC2OC(C)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C36H55NO17/c1-17-26(39)28(41)29(42)35(50-17)54-31-21(11-12-49-24(31)15-37-33(44)19-9-10-20(47-2)22(14-19)48-3)52-36-30(43)32(27(40)25(16-38)53-36)51-23(34(45)46)13-18-7-5-4-6-8-18/h9-10,14,17-18,21,23-32,35-36,38-43H,4-8,11-13,15-16H2,1-3H3,(H,37,44)(H,45,46)/p-1
InChIKeySBFZJFIWFACGGH-UHFFFAOYSA-M
MW772.82 g/mol
LogP-2.27
Rot. Bonds15

About 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate

3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate (PubChem CID 58091218) has the molecular formula C36H54NO17- and a molecular weight of 772.82 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
PubChem CID58091218
Molecular FormulaC36H54NO17-
Molecular Weight772.82 g/mol
Exact Mass772.34
IUPAC Name3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
SMILESCOc1ccc(C(=O)NCC2OCCC(OC3OC(CO)C(O)C(OC(CC4CCCCC4)C(=O)[O-])C3O)C2OC2OC(C)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C36H55NO17/c1-17-26(39)28(41)29(42)35(50-17)54-31-21(11-12-49-24(31)15-37-33(44)19-9-10-20(47-2)22(14-19)48-3)52-36-30(43)32(27(40)25(16-38)53-36)51-23(34(45)46)13-18-7-5-4-6-8-18/h9-10,14,17-18,21,23-32,35-36,38-43H,4-8,11-13,15-16H2,1-3H3,(H,37,44)(H,45,46)/p-1
InChIKeySBFZJFIWFACGGH-UHFFFAOYSA-M
XLogP-2.27
TPSA264.45 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 5-2.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate (CID 58091218) is 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate is COc1ccc(C(=O)NCC2OCCC(OC3OC(CO)C(O)C(OC(CC4CCCCC4)C(=O)[O-])C3O)C2OC2OC(C)C(O)C(O)C2O)cc1OC.
What is the InChIKey of 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
The InChIKey is SBFZJFIWFACGGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H55NO17/c1-17-26(39)28(41)29(42)35(50-17)54-31-21(11-12-49-24(31)15-37-33(44)19-9-10-20(47-2)22(14-19)48-3)52-36-30(43)32(27(40)25(16-38)53-36)51-23(34(45)46)13-18-7-5-4-6-8-18/h9-10,14,17-18,21,23-32,35-36,38-43H,4-8,11-13,15-16H2,1-3H3,(H,37,44)(H,45,46)/p-1.
What are the key properties of 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate has a molecular weight of 772.82 g/mol, XLogP of -2.27, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate is sourced from PubChem (CID 58091218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).