CID 101490215

C43H32O4 — CID 101490215

IUPAC—
SMILESOc1cc2c(cc1O)C1(CCC23CCC2(c4ccccc4-c4ccccc42)c2cc(O)c(O)cc23)c2ccccc2-c2ccccc21
InChIInChI=1S/C43H32O4/c44-37-21-33-35(23-39(37)46)42(29-13-5-1-9-25(29)26-10-2-6-14-30(26)42)19-17-41(33)18-20-43(36-24-40(47)38(45)22-34(36)41)31-15-7-3-11-27(31)28-12-4-8-16-32(28)43/h1-16,21-24,44-47H,17-20H2
InChIKeyRSJFZLIVGFMBTP-UHFFFAOYSA-N
MW612.73 g/mol
LogP9.01
Rot. Bonds

About CID 101490215

CID 101490215 (PubChem CID 101490215) has the molecular formula C43H32O4 and a molecular weight of 612.73 g/mol.

Molecular Properties

Compound NameCID 101490215
PubChem CID101490215
Molecular FormulaC43H32O4
Molecular Weight612.73 g/mol
Exact Mass612.23
IUPAC Name—
SMILESOc1cc2c(cc1O)C1(CCC23CCC2(c4ccccc4-c4ccccc42)c2cc(O)c(O)cc23)c2ccccc2-c2ccccc21
InChIInChI=1S/C43H32O4/c44-37-21-33-35(23-39(37)46)42(29-13-5-1-9-25(29)26-10-2-6-14-30(26)42)19-17-41(33)18-20-43(36-24-40(47)38(45)22-34(36)41)31-15-7-3-11-27(31)28-12-4-8-16-32(28)43/h1-16,21-24,44-47H,17-20H2
InChIKeyRSJFZLIVGFMBTP-UHFFFAOYSA-N
XLogP9.01
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101490215?
The IUPAC name of CID 101490215 (CID 101490215) is not available.
What is the SMILES notation for CID 101490215?
The canonical SMILES for CID 101490215 is Oc1cc2c(cc1O)C1(CCC23CCC2(c4ccccc4-c4ccccc42)c2cc(O)c(O)cc23)c2ccccc2-c2ccccc21.
What is the InChIKey of CID 101490215?
The InChIKey is RSJFZLIVGFMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32O4/c44-37-21-33-35(23-39(37)46)42(29-13-5-1-9-25(29)26-10-2-6-14-30(26)42)19-17-41(33)18-20-43(36-24-40(47)38(45)22-34(36)41)31-15-7-3-11-27(31)28-12-4-8-16-32(28)43/h1-16,21-24,44-47H,17-20H2.
What are the key properties of CID 101490215?
CID 101490215 has a molecular weight of 612.73 g/mol, XLogP of 9.01, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101490215 is sourced from PubChem (CID 101490215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).