CID 59466978

C34H41BFNO9 — CID 59466978

IUPAC—
SMILES[B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C34H41BFNO9/c1-20-15-26(36)30(42-18-22-11-13-25(41-7)14-12-22)31-27(45-34(3,4)46-31)10-8-9-23-16-24(37(5)33(35)39)17-28(43-19-40-6)29(23)32(38)44-21(20)2/h8-9,11-17,20-21,27,30-31H,10,18-19H2,1-7H3/b9-8+,26-15+/t20-,21+,27+,30-,31+/m1/s1
InChIKeyDFXZGRDSINQYDG-GTCPFUFKSA-N
MW637.51 g/mol
LogP5.96
Rot. Bonds8

About CID 59466978

CID 59466978 (PubChem CID 59466978) has the molecular formula C34H41BFNO9 and a molecular weight of 637.51 g/mol.

Molecular Properties

Compound NameCID 59466978
PubChem CID59466978
Molecular FormulaC34H41BFNO9
Molecular Weight637.51 g/mol
Exact Mass637.29
IUPAC Name—
SMILES[B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
InChIInChI=1S/C34H41BFNO9/c1-20-15-26(36)30(42-18-22-11-13-25(41-7)14-12-22)31-27(45-34(3,4)46-31)10-8-9-23-16-24(37(5)33(35)39)17-28(43-19-40-6)29(23)32(38)44-21(20)2/h8-9,11-17,20-21,27,30-31H,10,18-19H2,1-7H3/b9-8+,26-15+/t20-,21+,27+,30-,31+/m1/s1
InChIKeyDFXZGRDSINQYDG-GTCPFUFKSA-N
XLogP5.96
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59466978?
The IUPAC name of CID 59466978 (CID 59466978) is not available.
What is the SMILES notation for CID 59466978?
The canonical SMILES for CID 59466978 is [B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.
What is the InChIKey of CID 59466978?
The InChIKey is DFXZGRDSINQYDG-GTCPFUFKSA-N. The full InChI is InChI=1S/C34H41BFNO9/c1-20-15-26(36)30(42-18-22-11-13-25(41-7)14-12-22)31-27(45-34(3,4)46-31)10-8-9-23-16-24(37(5)33(35)39)17-28(43-19-40-6)29(23)32(38)44-21(20)2/h8-9,11-17,20-21,27,30-31H,10,18-19H2,1-7H3/b9-8+,26-15+/t20-,21+,27+,30-,31+/m1/s1.
What are the key properties of CID 59466978?
CID 59466978 has a molecular weight of 637.51 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466978 is sourced from PubChem (CID 59466978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).