CID 66641033

C46H40N2O6 — CID 66641033

IUPAC—
SMILESCN1CCC(C)(C)c2c1ccc1c2Oc2cc3c(cc2C12OC(=O)c1ccccc12)C1(OC(=O)c2ccccc21)c1ccc2c(c1O3)C(C)(C)CCN2C
InChIInChI=1S/C46H40N2O6/c1-43(2)19-21-47(5)33-17-15-29-39(37(33)43)51-35-24-36-32(23-31(35)45(29)27-13-9-7-11-25(27)41(49)53-45)46(28-14-10-8-12-26(28)42(50)54-46)30-16-18-34-38(40(30)52-36)44(3,4)20-22-48(34)6/h7-18,23-24H,19-22H2,1-6H3
InChIKeyOPGHGTSKZZNRED-UHFFFAOYSA-N
MW716.83 g/mol
LogP9.06
Rot. Bonds

About CID 66641033

CID 66641033 (PubChem CID 66641033) has the molecular formula C46H40N2O6 and a molecular weight of 716.83 g/mol.

Molecular Properties

Compound NameCID 66641033
PubChem CID66641033
Molecular FormulaC46H40N2O6
Molecular Weight716.83 g/mol
Exact Mass716.29
IUPAC Name—
SMILESCN1CCC(C)(C)c2c1ccc1c2Oc2cc3c(cc2C12OC(=O)c1ccccc12)C1(OC(=O)c2ccccc21)c1ccc2c(c1O3)C(C)(C)CCN2C
InChIInChI=1S/C46H40N2O6/c1-43(2)19-21-47(5)33-17-15-29-39(37(33)43)51-35-24-36-32(23-31(35)45(29)27-13-9-7-11-25(27)41(49)53-45)46(28-14-10-8-12-26(28)42(50)54-46)30-16-18-34-38(40(30)52-36)44(3,4)20-22-48(34)6/h7-18,23-24H,19-22H2,1-6H3
InChIKeyOPGHGTSKZZNRED-UHFFFAOYSA-N
XLogP9.06
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze CID 66641033 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 66641033?
The IUPAC name of CID 66641033 (CID 66641033) is not available.
What is the SMILES notation for CID 66641033?
The canonical SMILES for CID 66641033 is CN1CCC(C)(C)c2c1ccc1c2Oc2cc3c(cc2C12OC(=O)c1ccccc12)C1(OC(=O)c2ccccc21)c1ccc2c(c1O3)C(C)(C)CCN2C.
What is the InChIKey of CID 66641033?
The InChIKey is OPGHGTSKZZNRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O6/c1-43(2)19-21-47(5)33-17-15-29-39(37(33)43)51-35-24-36-32(23-31(35)45(29)27-13-9-7-11-25(27)41(49)53-45)46(28-14-10-8-12-26(28)42(50)54-46)30-16-18-34-38(40(30)52-36)44(3,4)20-22-48(34)6/h7-18,23-24H,19-22H2,1-6H3.
What are the key properties of CID 66641033?
CID 66641033 has a molecular weight of 716.83 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66641033 is sourced from PubChem (CID 66641033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).