CID 95369606

C34H40O7 — CID 95369606

IUPAC—
SMILESC[C@@H]1CC[C@H]2[C@](C)(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)CC[C@]2(C)[C@@]12C[C@]1(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/t23-,26+,27+,31+,32+,33-,34-/m1/s1
InChIKeyBBMGIIRPEGLULA-WITJIAFXSA-N
MW560.69 g/mol
LogP6.01
Rot. Bonds5

About CID 95369606

CID 95369606 (PubChem CID 95369606) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol.

Molecular Properties

Compound NameCID 95369606
PubChem CID95369606
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Name—
SMILESC[C@@H]1CC[C@H]2[C@](C)(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)CC[C@]2(C)[C@@]12C[C@]1(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/t23-,26+,27+,31+,32+,33-,34-/m1/s1
InChIKeyBBMGIIRPEGLULA-WITJIAFXSA-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 95369606?
The IUPAC name of CID 95369606 (CID 95369606) is not available.
What is the SMILES notation for CID 95369606?
The canonical SMILES for CID 95369606 is C[C@@H]1CC[C@H]2[C@](C)(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)CC[C@]2(C)[C@@]12C[C@]1(COC(=O)C1)CO2.
What is the InChIKey of CID 95369606?
The InChIKey is BBMGIIRPEGLULA-WITJIAFXSA-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/t23-,26+,27+,31+,32+,33-,34-/m1/s1.
What are the key properties of CID 95369606?
CID 95369606 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 95369606 is sourced from PubChem (CID 95369606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).