CID 3803857

C34H40O7 — CID 3803857

IUPAC—
SMILESCC1CCC2C(C)(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CCC2(C)C12CC1(COC(=O)C1)CO2
InChIInChI=1S/C34H40O7/c1-23-14-15-26-31(2,20-39-29(36)24-10-6-4-7-11-24)27(41-30(37)25-12-8-5-9-13-25)16-17-32(26,3)34(23)19-33(22-40-34)18-28(35)38-21-33/h4-13,23,26-27H,14-22H2,1-3H3
InChIKeyBBMGIIRPEGLULA-UHFFFAOYSA-N
MW560.69 g/mol
LogP6.01
Rot. Bonds5

About CID 3803857

CID 3803857 (PubChem CID 3803857) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol.

Molecular Properties

Compound NameCID 3803857
PubChem CID3803857
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Name—
SMILESCC1CCC2C(C)(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CCC2(C)C12CC1(COC(=O)C1)CO2
InChIInChI=1S/C34H40O7/c1-23-14-15-26-31(2,20-39-29(36)24-10-6-4-7-11-24)27(41-30(37)25-12-8-5-9-13-25)16-17-32(26,3)34(23)19-33(22-40-34)18-28(35)38-21-33/h4-13,23,26-27H,14-22H2,1-3H3
InChIKeyBBMGIIRPEGLULA-UHFFFAOYSA-N
XLogP6.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 3803857?
The IUPAC name of CID 3803857 (CID 3803857) is not available.
What is the SMILES notation for CID 3803857?
The canonical SMILES for CID 3803857 is CC1CCC2C(C)(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CCC2(C)C12CC1(COC(=O)C1)CO2.
What is the InChIKey of CID 3803857?
The InChIKey is BBMGIIRPEGLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O7/c1-23-14-15-26-31(2,20-39-29(36)24-10-6-4-7-11-24)27(41-30(37)25-12-8-5-9-13-25)16-17-32(26,3)34(23)19-33(22-40-34)18-28(35)38-21-33/h4-13,23,26-27H,14-22H2,1-3H3.
What are the key properties of CID 3803857?
CID 3803857 has a molecular weight of 560.69 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 3803857 is sourced from PubChem (CID 3803857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).