4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione

C42H74O19 — CID 170693216

IUPAC4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione
SMILESCCCCCCCCCCC(C(=O)C(O)CO)C(OC(C(=O)C(O)CO)(C(=O)C(O)CO)C(CCCCCCCCCC)C(=O)C(O)CO)(C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C42H74O19/c1-3-5-7-9-11-13-15-17-19-27(35(55)29(49)21-43)41(37(57)31(51)23-45,38(58)32(52)24-46)61-42(39(59)33(53)25-47,40(60)34(54)26-48)28(36(56)30(50)22-44)20-18-16-14-12-10-8-6-4-2/h27-34,43-54H,3-26H2,1-2H3
InChIKeyQCJKBEPJVZPKGP-UHFFFAOYSA-N
MW883.03 g/mol
LogP-1.69
Rot. Bonds40

About 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione

4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione (PubChem CID 170693216) has the molecular formula C42H74O19 and a molecular weight of 883.03 g/mol. Its IUPAC name is 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione.

Molecular Properties

Compound Name4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione
PubChem CID170693216
Molecular FormulaC42H74O19
Molecular Weight883.03 g/mol
Exact Mass882.48
IUPAC Name4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione
SMILESCCCCCCCCCCC(C(=O)C(O)CO)C(OC(C(=O)C(O)CO)(C(=O)C(O)CO)C(CCCCCCCCCC)C(=O)C(O)CO)(C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C42H74O19/c1-3-5-7-9-11-13-15-17-19-27(35(55)29(49)21-43)41(37(57)31(51)23-45,38(58)32(52)24-46)61-42(39(59)33(53)25-47,40(60)34(54)26-48)28(36(56)30(50)22-44)20-18-16-14-12-10-8-6-4-2/h27-34,43-54H,3-26H2,1-2H3
InChIKeyQCJKBEPJVZPKGP-UHFFFAOYSA-N
XLogP-1.69
TPSA354.41 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.03
LogP ≤ 5-1.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,2,4-trihydroxynonadecan-3-one
CID 56628431
4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione
CID 170693223
2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87208998
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate
CID 174546864
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
azanium 2-hydroxydodecanoate
CID 139935066

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione?
The IUPAC name of 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione (CID 170693216) is 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione.
What is the SMILES notation for 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione?
The canonical SMILES for 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione is CCCCCCCCCCC(C(=O)C(O)CO)C(OC(C(=O)C(O)CO)(C(=O)C(O)CO)C(CCCCCCCCCC)C(=O)C(O)CO)(C(=O)C(O)CO)C(=O)C(O)CO.
What is the InChIKey of 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione?
The InChIKey is QCJKBEPJVZPKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O19/c1-3-5-7-9-11-13-15-17-19-27(35(55)29(49)21-43)41(37(57)31(51)23-45,38(58)32(52)24-46)61-42(39(59)33(53)25-47,40(60)34(54)26-48)28(36(56)30(50)22-44)20-18-16-14-12-10-8-6-4-2/h27-34,43-54H,3-26H2,1-2H3.
What are the key properties of 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione?
4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione has a molecular weight of 883.03 g/mol, XLogP of -1.69, 40 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione is sourced from PubChem (CID 170693216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).