CID 11456718

C44H39N2O6 — CID 11456718

IUPAC—
SMILESCC1(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)Oc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C(C)(C)N1[O]
InChIInChI=1S/C44H39N2O6/c1-43(2)39(40(44(3,4)46(43)50)45-42(49)51-25-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34)41(48)52-36-24-22-27-14-6-8-16-29(27)38(36)37-28-15-7-5-13-26(28)21-23-35(37)47/h5-24,34,39-40,47H,25H2,1-4H3,(H,45,49)/t39-,40+/m0/s1
InChIKeyOJFBJSXETINOFZ-IOLBBIBUSA-N
MW691.80 g/mol
LogP9.01
Rot. Bonds6

About CID 11456718

CID 11456718 (PubChem CID 11456718) has the molecular formula C44H39N2O6 and a molecular weight of 691.80 g/mol.

Molecular Properties

Compound NameCID 11456718
PubChem CID11456718
Molecular FormulaC44H39N2O6
Molecular Weight691.80 g/mol
Exact Mass691.28
IUPAC Name—
SMILESCC1(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)Oc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C(C)(C)N1[O]
InChIInChI=1S/C44H39N2O6/c1-43(2)39(40(44(3,4)46(43)50)45-42(49)51-25-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34)41(48)52-36-24-22-27-14-6-8-16-29(27)38(36)37-28-15-7-5-13-26(28)21-23-35(37)47/h5-24,34,39-40,47H,25H2,1-4H3,(H,45,49)/t39-,40+/m0/s1
InChIKeyOJFBJSXETINOFZ-IOLBBIBUSA-N
XLogP9.01
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11456718?
The IUPAC name of CID 11456718 (CID 11456718) is not available.
What is the SMILES notation for CID 11456718?
The canonical SMILES for CID 11456718 is CC1(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)Oc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)C(C)(C)N1[O].
What is the InChIKey of CID 11456718?
The InChIKey is OJFBJSXETINOFZ-IOLBBIBUSA-N. The full InChI is InChI=1S/C44H39N2O6/c1-43(2)39(40(44(3,4)46(43)50)45-42(49)51-25-34-32-19-11-9-17-30(32)31-18-10-12-20-33(31)34)41(48)52-36-24-22-27-14-6-8-16-29(27)38(36)37-28-15-7-5-13-26(28)21-23-35(37)47/h5-24,34,39-40,47H,25H2,1-4H3,(H,45,49)/t39-,40+/m0/s1.
What are the key properties of CID 11456718?
CID 11456718 has a molecular weight of 691.80 g/mol, XLogP of 9.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11456718 is sourced from PubChem (CID 11456718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).