CID 159358299

C66H56N3Na3O16S2 — CID 159358299

IUPAC—
SMILESCC1(C)C2=C3C=C(C(=O)[O-])C(=O)OC3CCN2c2ccc3c[c-]ccc3c21.CC1(C)C2=C3C=CC(=O)OC3CCN2c2ccc3c[c-]ccc3c21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C23H21NO4.C22H18NO4.C21H18NO2.3Na.2O3S/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18;1-22(2)18-13-6-4-3-5-12(13)7-8-16(18)23-10-9-17-14(19(22)23)11-15(20(24)25)21(26)27-17;1-21(2)19-14-6-4-3-5-13(14)7-9-16(19)22-12-11-17-15(20(21)22)8-10-18(23)24-17;;;;2*1-4(2)3/h4-9,12,18H,10-11H2,1-3H3;4-8,11,17H,9-10H2,1-2H3,(H,24,25);4-10,17H,11-12H2,1-2H3;;;;;/q;2*-1;3*+1;;/p-1
InChIKeyNXOZTQKJLKARHR-UHFFFAOYSA-M
MW1280.28 g/mol
LogP-1.50
Rot. Bonds2

About CID 159358299

CID 159358299 (PubChem CID 159358299) has the molecular formula C66H56N3Na3O16S2 and a molecular weight of 1280.28 g/mol.

Molecular Properties

Compound NameCID 159358299
PubChem CID159358299
Molecular FormulaC66H56N3Na3O16S2
Molecular Weight1280.28 g/mol
Exact Mass1279.28
IUPAC Name—
SMILESCC1(C)C2=C3C=C(C(=O)[O-])C(=O)OC3CCN2c2ccc3c[c-]ccc3c21.CC1(C)C2=C3C=CC(=O)OC3CCN2c2ccc3c[c-]ccc3c21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C23H21NO4.C22H18NO4.C21H18NO2.3Na.2O3S/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18;1-22(2)18-13-6-4-3-5-12(13)7-8-16(18)23-10-9-17-14(19(22)23)11-15(20(24)25)21(26)27-17;1-21(2)19-14-6-4-3-5-13(14)7-9-16(19)22-12-11-17-15(20(21)22)8-10-18(23)24-17;;;;2*1-4(2)3/h4-9,12,18H,10-11H2,1-3H3;4-8,11,17H,9-10H2,1-2H3,(H,24,25);4-10,17H,11-12H2,1-2H3;;;;;/q;2*-1;3*+1;;/p-1
InChIKeyNXOZTQKJLKARHR-UHFFFAOYSA-M
XLogP-1.50
TPSA257.47 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.28
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159358299?
The IUPAC name of CID 159358299 (CID 159358299) is not available.
What is the SMILES notation for CID 159358299?
The canonical SMILES for CID 159358299 is CC1(C)C2=C3C=C(C(=O)[O-])C(=O)OC3CCN2c2ccc3c[c-]ccc3c21.CC1(C)C2=C3C=CC(=O)OC3CCN2c2ccc3c[c-]ccc3c21.COC(=O)C1=CC2=C3N(CCC2OC1=O)c1ccc2ccccc2c1C3(C)C.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].
What is the InChIKey of CID 159358299?
The InChIKey is NXOZTQKJLKARHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21NO4.C22H18NO4.C21H18NO2.3Na.2O3S/c1-23(2)19-14-7-5-4-6-13(14)8-9-17(19)24-11-10-18-15(20(23)24)12-16(21(25)27-3)22(26)28-18;1-22(2)18-13-6-4-3-5-12(13)7-8-16(18)23-10-9-17-14(19(22)23)11-15(20(24)25)21(26)27-17;1-21(2)19-14-6-4-3-5-13(14)7-9-16(19)22-12-11-17-15(20(21)22)8-10-18(23)24-17;;;;2*1-4(2)3/h4-9,12,18H,10-11H2,1-3H3;4-8,11,17H,9-10H2,1-2H3,(H,24,25);4-10,17H,11-12H2,1-2H3;;;;;/q;2*-1;3*+1;;/p-1.
What are the key properties of CID 159358299?
CID 159358299 has a molecular weight of 1280.28 g/mol, XLogP of -1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159358299 is sourced from PubChem (CID 159358299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).