CID 18659547

C34H49NO9 — CID 18659547

IUPAC—
SMILESCC(=O)O[C@@H]1[C@@H](OCCCCCCNC(=O)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C34H49NO9/c1-24(36)40-27-26(38-22-14-3-2-13-21-35-32(37)39-23-25-15-7-4-8-16-25)28-30(43-33(41-28)17-9-5-10-18-33)31-29(27)42-34(44-31)19-11-6-12-20-34/h4,7-8,15-16,26-31H,2-3,5-6,9-14,17-23H2,1H3,(H,35,37)/t26-,27-,28+,29-,30-,31-/m1/s1
InChIKeyOPNKEJBCMXQMKS-UJDDCBASSA-N
MW615.76 g/mol
LogP5.69
Rot. Bonds11

About CID 18659547

CID 18659547 (PubChem CID 18659547) has the molecular formula C34H49NO9 and a molecular weight of 615.76 g/mol.

Molecular Properties

Compound NameCID 18659547
PubChem CID18659547
Molecular FormulaC34H49NO9
Molecular Weight615.76 g/mol
Exact Mass615.34
IUPAC Name—
SMILESCC(=O)O[C@@H]1[C@@H](OCCCCCCNC(=O)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C34H49NO9/c1-24(36)40-27-26(38-22-14-3-2-13-21-35-32(37)39-23-25-15-7-4-8-16-25)28-30(43-33(41-28)17-9-5-10-18-33)31-29(27)42-34(44-31)19-11-6-12-20-34/h4,7-8,15-16,26-31H,2-3,5-6,9-14,17-23H2,1H3,(H,35,37)/t26-,27-,28+,29-,30-,31-/m1/s1
InChIKeyOPNKEJBCMXQMKS-UJDDCBASSA-N
XLogP5.69
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 18659547?
The IUPAC name of CID 18659547 (CID 18659547) is not available.
What is the SMILES notation for CID 18659547?
The canonical SMILES for CID 18659547 is CC(=O)O[C@@H]1[C@@H](OCCCCCCNC(=O)OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of CID 18659547?
The InChIKey is OPNKEJBCMXQMKS-UJDDCBASSA-N. The full InChI is InChI=1S/C34H49NO9/c1-24(36)40-27-26(38-22-14-3-2-13-21-35-32(37)39-23-25-15-7-4-8-16-25)28-30(43-33(41-28)17-9-5-10-18-33)31-29(27)42-34(44-31)19-11-6-12-20-34/h4,7-8,15-16,26-31H,2-3,5-6,9-14,17-23H2,1H3,(H,35,37)/t26-,27-,28+,29-,30-,31-/m1/s1.
What are the key properties of CID 18659547?
CID 18659547 has a molecular weight of 615.76 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18659547 is sourced from PubChem (CID 18659547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).