CID 1081876

C33H21NO7 — CID 1081876

IUPAC—
SMILESCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc([N+](=O)[O-])c3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H21NO7/c1-18-13-15-19(16-14-18)31-32(27(35)22-9-2-3-10-23(22)28(32)36)26(20-7-6-8-21(17-20)34(39)40)33(41-31)29(37)24-11-4-5-12-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m1/s1
InChIKeyLFHXJHDSTFIUGX-NEEKEDPPSA-N
MW543.53 g/mol
LogP5.64
Rot. Bonds3

About CID 1081876

CID 1081876 (PubChem CID 1081876) has the molecular formula C33H21NO7 and a molecular weight of 543.53 g/mol.

Molecular Properties

Compound NameCID 1081876
PubChem CID1081876
Molecular FormulaC33H21NO7
Molecular Weight543.53 g/mol
Exact Mass543.13
IUPAC Name—
SMILESCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc([N+](=O)[O-])c3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H21NO7/c1-18-13-15-19(16-14-18)31-32(27(35)22-9-2-3-10-23(22)28(32)36)26(20-7-6-8-21(17-20)34(39)40)33(41-31)29(37)24-11-4-5-12-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m1/s1
InChIKeyLFHXJHDSTFIUGX-NEEKEDPPSA-N
XLogP5.64
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 1081876?
The IUPAC name of CID 1081876 (CID 1081876) is not available.
What is the SMILES notation for CID 1081876?
The canonical SMILES for CID 1081876 is Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H](c3cccc([N+](=O)[O-])c3)C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of CID 1081876?
The InChIKey is LFHXJHDSTFIUGX-NEEKEDPPSA-N. The full InChI is InChI=1S/C33H21NO7/c1-18-13-15-19(16-14-18)31-32(27(35)22-9-2-3-10-23(22)28(32)36)26(20-7-6-8-21(17-20)34(39)40)33(41-31)29(37)24-11-4-5-12-25(24)30(33)38/h2-17,26,31H,1H3/t26-,31+/m1/s1.
What are the key properties of CID 1081876?
CID 1081876 has a molecular weight of 543.53 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 1081876 is sourced from PubChem (CID 1081876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).