CID 158899078

C67H78B2F3N3O19 — CID 158899078

IUPAC—
SMILESCF.COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)COC2C1c2c(cc3c(c2C)OCO3)CCN1C.COc1ccc2c(c1OC)COC2C1c2c(cc3c(c2OC)OCO3)CCN1C.F[B]F.O.[B]
InChIInChI=1S/C22H23NO7.C22H25NO6.C22H25NO5.CH3F.BF2.B.H2O/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;1-23-8-7-12-9-16-21(29-11-28-16)22(26-4)17(12)18(23)20-13-5-6-15(24-2)19(25-3)14(13)10-27-20;1-12-18-13(9-17-20(12)28-11-27-17)7-8-23(2)19(18)22-14-5-6-16(24-3)21(25-4)15(14)10-26-22;1-2;2-1-3;;/h5-6,9,17-18H,7-8,10H2,1-4H3;5-6,9,18,20H,7-8,10-11H2,1-4H3;5-6,9,19,22H,7-8,10-11H2,1-4H3;1H3;;;1H2
InChIKeyHSLWFAXUEGAOJT-UHFFFAOYSA-N
MW1307.98 g/mol
LogP9.50
Rot. Bonds11

About CID 158899078

CID 158899078 (PubChem CID 158899078) has the molecular formula C67H78B2F3N3O19 and a molecular weight of 1307.98 g/mol.

Molecular Properties

Compound NameCID 158899078
PubChem CID158899078
Molecular FormulaC67H78B2F3N3O19
Molecular Weight1307.98 g/mol
Exact Mass1307.54
IUPAC Name—
SMILESCF.COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)COC2C1c2c(cc3c(c2C)OCO3)CCN1C.COc1ccc2c(c1OC)COC2C1c2c(cc3c(c2OC)OCO3)CCN1C.F[B]F.O.[B]
InChIInChI=1S/C22H23NO7.C22H25NO6.C22H25NO5.CH3F.BF2.B.H2O/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;1-23-8-7-12-9-16-21(29-11-28-16)22(26-4)17(12)18(23)20-13-5-6-15(24-2)19(25-3)14(13)10-27-20;1-12-18-13(9-17-20(12)28-11-27-17)7-8-23(2)19(18)22-14-5-6-16(24-3)21(25-4)15(14)10-26-22;1-2;2-1-3;;/h5-6,9,17-18H,7-8,10H2,1-4H3;5-6,9,18,20H,7-8,10-11H2,1-4H3;5-6,9,19,22H,7-8,10-11H2,1-4H3;1H3;;;1H2
InChIKeyHSLWFAXUEGAOJT-UHFFFAOYSA-N
XLogP9.50
TPSA215.20 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.98
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158899078?
The IUPAC name of CID 158899078 (CID 158899078) is not available.
What is the SMILES notation for CID 158899078?
The canonical SMILES for CID 158899078 is CF.COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C.COc1ccc2c(c1OC)COC2C1c2c(cc3c(c2C)OCO3)CCN1C.COc1ccc2c(c1OC)COC2C1c2c(cc3c(c2OC)OCO3)CCN1C.F[B]F.O.[B].
What is the InChIKey of CID 158899078?
The InChIKey is HSLWFAXUEGAOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7.C22H25NO6.C22H25NO5.CH3F.BF2.B.H2O/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;1-23-8-7-12-9-16-21(29-11-28-16)22(26-4)17(12)18(23)20-13-5-6-15(24-2)19(25-3)14(13)10-27-20;1-12-18-13(9-17-20(12)28-11-27-17)7-8-23(2)19(18)22-14-5-6-16(24-3)21(25-4)15(14)10-26-22;1-2;2-1-3;;/h5-6,9,17-18H,7-8,10H2,1-4H3;5-6,9,18,20H,7-8,10-11H2,1-4H3;5-6,9,19,22H,7-8,10-11H2,1-4H3;1H3;;;1H2.
What are the key properties of CID 158899078?
CID 158899078 has a molecular weight of 1307.98 g/mol, XLogP of 9.50, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158899078 is sourced from PubChem (CID 158899078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).