CID 18659548

C38H52O8 — CID 18659548

IUPAC—
SMILESO[C@@H]1[C@@H](OCCCCC(COCc2ccccc2)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C38H52O8/c39-31-32(34-36(46-38(44-34)22-12-4-13-23-38)35-33(31)43-37(45-35)20-10-3-11-21-37)41-24-14-9-19-30(42-26-29-17-7-2-8-18-29)27-40-25-28-15-5-1-6-16-28/h1-2,5-8,15-18,30-36,39H,3-4,9-14,19-27H2/t30?,31-,32-,33-,34+,35-,36-/m1/s1
InChIKeyMNMPUYWURGVYEQ-AIMPYYCSSA-N
MW636.83 g/mol
LogP6.61
Rot. Bonds13

About CID 18659548

CID 18659548 (PubChem CID 18659548) has the molecular formula C38H52O8 and a molecular weight of 636.83 g/mol.

Molecular Properties

Compound NameCID 18659548
PubChem CID18659548
Molecular FormulaC38H52O8
Molecular Weight636.83 g/mol
Exact Mass636.37
IUPAC Name—
SMILESO[C@@H]1[C@@H](OCCCCC(COCc2ccccc2)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C38H52O8/c39-31-32(34-36(46-38(44-34)22-12-4-13-23-38)35-33(31)43-37(45-35)20-10-3-11-21-37)41-24-14-9-19-30(42-26-29-17-7-2-8-18-29)27-40-25-28-15-5-1-6-16-28/h1-2,5-8,15-18,30-36,39H,3-4,9-14,19-27H2/t30?,31-,32-,33-,34+,35-,36-/m1/s1
InChIKeyMNMPUYWURGVYEQ-AIMPYYCSSA-N
XLogP6.61
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 CID 18659548?
The IUPAC name of CID 18659548 (CID 18659548) is not available.
What is the SMILES notation for CID 18659548?
The canonical SMILES for CID 18659548 is O[C@@H]1[C@@H](OCCCCC(COCc2ccccc2)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of CID 18659548?
The InChIKey is MNMPUYWURGVYEQ-AIMPYYCSSA-N. The full InChI is InChI=1S/C38H52O8/c39-31-32(34-36(46-38(44-34)22-12-4-13-23-38)35-33(31)43-37(45-35)20-10-3-11-21-37)41-24-14-9-19-30(42-26-29-17-7-2-8-18-29)27-40-25-28-15-5-1-6-16-28/h1-2,5-8,15-18,30-36,39H,3-4,9-14,19-27H2/t30?,31-,32-,33-,34+,35-,36-/m1/s1.
What are the key properties of CID 18659548?
CID 18659548 has a molecular weight of 636.83 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18659548 is sourced from PubChem (CID 18659548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).