2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate

C48H96O22 — CID 90469788

IUPAC2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)OCC(O)CO
InChIInChI=1S/C48H96O22/c1-32(2)10-8-6-4-3-5-7-9-11-33(12-34(59)21-49)45(13-35(60)22-50,14-36(61)23-51)47(17-39(64)26-54,18-40(65)27-55)48(19-41(66)28-56,20-42(67)29-57)46(15-37(62)24-52,16-38(63)25-53)44(69)70-31-43(68)30-58/h32-43,49-68H,3-31H2,1-2H3
InChIKeyOPKQRMPUGFJLOM-UHFFFAOYSA-N
MW1025.27 g/mol
LogP-3.70
Rot. Bonds45

About 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate

2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate (PubChem CID 90469788) has the molecular formula C48H96O22 and a molecular weight of 1025.27 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate
PubChem CID90469788
Molecular FormulaC48H96O22
Molecular Weight1025.27 g/mol
Exact Mass1024.64
IUPAC Name2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)OCC(O)CO
InChIInChI=1S/C48H96O22/c1-32(2)10-8-6-4-3-5-7-9-11-33(12-34(59)21-49)45(13-35(60)22-50,14-36(61)23-51)47(17-39(64)26-54,18-40(65)27-55)48(19-41(66)28-56,20-42(67)29-57)46(15-37(62)24-52,16-38(63)25-53)44(69)70-31-43(68)30-58/h32-43,49-68H,3-31H2,1-2H3
InChIKeyOPKQRMPUGFJLOM-UHFFFAOYSA-N
XLogP-3.70
TPSA430.90 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.27
LogP ≤ 5-3.70
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate (CID 90469788) is 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate is CC(C)CCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate?
The InChIKey is OPKQRMPUGFJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96O22/c1-32(2)10-8-6-4-3-5-7-9-11-33(12-34(59)21-49)45(13-35(60)22-50,14-36(61)23-51)47(17-39(64)26-54,18-40(65)27-55)48(19-41(66)28-56,20-42(67)29-57)46(15-37(62)24-52,16-38(63)25-53)44(69)70-31-43(68)30-58/h32-43,49-68H,3-31H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate?
2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate has a molecular weight of 1025.27 g/mol, XLogP of -3.70, 45 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2,3,3,4,4,5,5,6-nonakis(2,3-dihydroxypropyl)-16-methylheptadecanoate is sourced from PubChem (CID 90469788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).