1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate

C42H67NO25 — CID 166948784

IUPAC1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate
SMILESCCOC(=O)CC(C)OC(=O)CCC(=O)OC(COCC(COC(=O)CC(C)O)OC(=O)CC(C)O)COC(=O)CCC(=O)OCC(COCC(COC(=O)CC(C)O)N=O)OC(=O)CC(C)O
InChIInChI=1S/C42H67NO25/c1-7-60-40(54)16-29(6)65-36(50)10-11-37(51)66-31(20-59-21-33(68-42(56)15-28(5)47)24-64-39(53)13-26(3)45)22-62-34(48)8-9-35(49)63-23-32(67-41(55)14-27(4)46)19-58-17-30(43-57)18-61-38(52)12-25(2)44/h25-33,44-47H,7-24H2,1-6H3
InChIKeyMSEBGNMQXLGZBQ-UHFFFAOYSA-N
MW985.98 g/mol
LogP-0.41
Rot. Bonds38

About 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate

1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate (PubChem CID 166948784) has the molecular formula C42H67NO25 and a molecular weight of 985.98 g/mol. Its IUPAC name is 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate.

Molecular Properties

Compound Name1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate
PubChem CID166948784
Molecular FormulaC42H67NO25
Molecular Weight985.98 g/mol
Exact Mass985.40
IUPAC Name1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate
SMILESCCOC(=O)CC(C)OC(=O)CCC(=O)OC(COCC(COC(=O)CC(C)O)OC(=O)CC(C)O)COC(=O)CCC(=O)OCC(COCC(COC(=O)CC(C)O)N=O)OC(=O)CC(C)O
InChIInChI=1S/C42H67NO25/c1-7-60-40(54)16-29(6)65-36(50)10-11-37(51)66-31(20-59-21-33(68-42(56)15-28(5)47)24-64-39(53)13-26(3)45)22-62-34(48)8-9-35(49)63-23-32(67-41(55)14-27(4)46)19-58-17-30(43-57)18-61-38(52)12-25(2)44/h25-33,44-47H,7-24H2,1-6H3
InChIKeyMSEBGNMQXLGZBQ-UHFFFAOYSA-N
XLogP-0.41
TPSA365.51 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.98
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate with MolForge

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Related Compounds

[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
CID 176786561
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 89340517
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate
CID 90367811
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
CID 14608517
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate?
The IUPAC name of 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate (CID 166948784) is 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate.
What is the SMILES notation for 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate?
The canonical SMILES for 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate is CCOC(=O)CC(C)OC(=O)CCC(=O)OC(COCC(COC(=O)CC(C)O)OC(=O)CC(C)O)COC(=O)CCC(=O)OCC(COCC(COC(=O)CC(C)O)N=O)OC(=O)CC(C)O.
What is the InChIKey of 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate?
The InChIKey is MSEBGNMQXLGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67NO25/c1-7-60-40(54)16-29(6)65-36(50)10-11-37(51)66-31(20-59-21-33(68-42(56)15-28(5)47)24-64-39(53)13-26(3)45)22-62-34(48)8-9-35(49)63-23-32(67-41(55)14-27(4)46)19-58-17-30(43-57)18-61-38(52)12-25(2)44/h25-33,44-47H,7-24H2,1-6H3.
What are the key properties of 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate?
1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate has a molecular weight of 985.98 g/mol, XLogP of -0.41, 38 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate is sourced from PubChem (CID 166948784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).