2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate

C36H70O14 — CID 78409776

IUPAC2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate
SMILESO=C(OCC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CCCC=CCCCCCCCCCC(O)CO)CC(O)CO
InChIInChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2
InChIKeyRAIRMBHOCCUQAG-UHFFFAOYSA-N
MW726.94 g/mol
LogP-0.09
Rot. Bonds34

About 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate

2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate (PubChem CID 78409776) has the molecular formula C36H70O14 and a molecular weight of 726.94 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate
PubChem CID78409776
Molecular FormulaC36H70O14
Molecular Weight726.94 g/mol
Exact Mass726.48
IUPAC Name2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate
SMILESO=C(OCC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CCCC=CCCCCCCCCCC(O)CO)CC(O)CO
InChIInChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2
InChIKeyRAIRMBHOCCUQAG-UHFFFAOYSA-N
XLogP-0.09
TPSA269.06 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 5-0.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate?
The IUPAC name of 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate (CID 78409776) is 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate is O=C(OCC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CC(O)CO)C(CCCC=CCCCCCCCCCC(O)CO)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate?
The InChIKey is RAIRMBHOCCUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2.
What are the key properties of 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate?
2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate has a molecular weight of 726.94 g/mol, XLogP of -0.09, 34 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoate is sourced from PubChem (CID 78409776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).