3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane

C39H71NO16 — CID 159769867

IUPAC3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
SMILESC.C.C.C.C=CC(=O)OCCOC(=O)CCC(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCN1CCCC1=O)C(=O)OCC(O)CO
InChIInChI=1S/C35H55NO16.4CH4/c1-7-27(41)47-16-17-48-28(42)11-12-29(43)50-20-25(39)21-51-30(44)33(3,4)22-35(6,32(46)52-19-24(38)18-37)23-34(5,8-2)31(45)49-15-14-36-13-9-10-26(36)40;;;;/h7,24-25,37-39H,1,8-23H2,2-6H3;4*1H4
InChIKeyNFZAWTDGNROULF-UHFFFAOYSA-N
MW809.99 g/mol
LogP3.32
Rot. Bonds25

About 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane

3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane (PubChem CID 159769867) has the molecular formula C39H71NO16 and a molecular weight of 809.99 g/mol. Its IUPAC name is 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane.

Molecular Properties

Compound Name3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
PubChem CID159769867
Molecular FormulaC39H71NO16
Molecular Weight809.99 g/mol
Exact Mass809.48
IUPAC Name3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
SMILESC.C.C.C.C=CC(=O)OCCOC(=O)CCC(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCN1CCCC1=O)C(=O)OCC(O)CO
InChIInChI=1S/C35H55NO16.4CH4/c1-7-27(41)47-16-17-48-28(42)11-12-29(43)50-20-25(39)21-51-30(44)33(3,4)22-35(6,32(46)52-19-24(38)18-37)23-34(5,8-2)31(45)49-15-14-36-13-9-10-26(36)40;;;;/h7,24-25,37-39H,1,8-23H2,2-6H3;4*1H4
InChIKeyNFZAWTDGNROULF-UHFFFAOYSA-N
XLogP3.32
TPSA238.80 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.99
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
2-(2-oxopyrrolidin-1-yl)ethyl 2-chloro-2-methylbutanoate
CID 175623661
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
acetic acid;2,3-dihydroxypropyl acetate;1-ethylpyrrolidin-2-one
CID 174817773
1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160906262
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate
CID 157133571
2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2,2,3-trimethylbutanoate
CID 130382780
ethenyl acetate;methane;2-[2-(5-oxo-3,4-dihydro-2H-pyrrol-4-ylium-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 4-acetyloxy-2-ethyl-2-methylpentanoate
CID 158728248
6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
CID 145314594
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
The IUPAC name of 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane (CID 159769867) is 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane.
What is the SMILES notation for 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
The canonical SMILES for 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane is C.C.C.C.C=CC(=O)OCCOC(=O)CCC(=O)OCC(O)COC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCN1CCCC1=O)C(=O)OCC(O)CO.
What is the InChIKey of 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
The InChIKey is NFZAWTDGNROULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO16.4CH4/c1-7-27(41)47-16-17-48-28(42)11-12-29(43)50-20-25(39)21-51-30(44)33(3,4)22-35(6,32(46)52-19-24(38)18-37)23-34(5,8-2)31(45)49-15-14-36-13-9-10-26(36)40;;;;/h7,24-25,37-39H,1,8-23H2,2-6H3;4*1H4.
What are the key properties of 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane?
3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane has a molecular weight of 809.99 g/mol, XLogP of 3.32, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,3-dihydroxypropyl) 1-O-[2-hydroxy-3-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxypropyl] 5-O-[2-(2-oxopyrrolidin-1-yl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane is sourced from PubChem (CID 159769867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).