CID 161400802

C85H113BF3N21NaO25S6 — CID 161400802

IUPAC—
SMILESCC(=O)OOC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5COC5)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)cc1NS(C)(=O)=O.O=C(O)C(F)(F)F.O=C1COC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H37N7O6S2.C25H33N7O5S2.C22H29N7O4S2.C4H6O4.C3H4O2.C2H3BO2.C2HF3O2.Na/c1-27(2,3)40-26(35)34-8-6-32(7-9-34)16-19-17-41-23-21(29-25(30-22(19)23)33-10-12-39-13-11-33)18-14-20(31-42(5,36)37)24(38-4)28-15-18;1-35-24-20(29-39(2,33)34)11-17(12-26-24)21-23-22(28-25(27-21)32-7-9-36-10-8-32)18(16-38-23)13-30-3-5-31(6-4-30)19-14-37-15-19;1-32-21-17(27-35(2,30)31)11-15(12-24-21)18-20-19(26-22(25-18)29-7-9-33-10-8-29)16(14-34-20)13-28-5-3-23-4-6-28;1-3(5)7-8-4(2)6;4-3-1-5-2-3;1-2(4)5-3;3-2(4,5)1(6)7;/h14-15,17,31H,6-13,16H2,1-5H3;11-12,16,19,29H,3-10,13-15H2,1-2H3;11-12,14,23,27H,3-10,13H2,1-2H3;1-2H3;1-2H2;1H3;(H,6,7);/q;;;;;-1;;+1
InChIKeyNHMSCKWMNMIDKO-UHFFFAOYSA-N
MW2112.16 g/mol
LogP2.77
Rot. Bonds22

About CID 161400802

CID 161400802 (PubChem CID 161400802) has the molecular formula C85H113BF3N21NaO25S6 and a molecular weight of 2112.16 g/mol.

Molecular Properties

Compound NameCID 161400802
PubChem CID161400802
Molecular FormulaC85H113BF3N21NaO25S6
Molecular Weight2112.16 g/mol
Exact Mass2110.65
IUPAC Name—
SMILESCC(=O)OOC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5COC5)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)cc1NS(C)(=O)=O.O=C(O)C(F)(F)F.O=C1COC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H37N7O6S2.C25H33N7O5S2.C22H29N7O4S2.C4H6O4.C3H4O2.C2H3BO2.C2HF3O2.Na/c1-27(2,3)40-26(35)34-8-6-32(7-9-34)16-19-17-41-23-21(29-25(30-22(19)23)33-10-12-39-13-11-33)18-14-20(31-42(5,36)37)24(38-4)28-15-18;1-35-24-20(29-39(2,33)34)11-17(12-26-24)21-23-22(28-25(27-21)32-7-9-36-10-8-32)18(16-38-23)13-30-3-5-31(6-4-30)19-14-37-15-19;1-32-21-17(27-35(2,30)31)11-15(12-24-21)18-20-19(26-22(25-18)29-7-9-33-10-8-29)16(14-34-20)13-28-5-3-23-4-6-28;1-3(5)7-8-4(2)6;4-3-1-5-2-3;1-2(4)5-3;3-2(4,5)1(6)7;/h14-15,17,31H,6-13,16H2,1-5H3;11-12,16,19,29H,3-10,13-15H2,1-2H3;11-12,14,23,27H,3-10,13H2,1-2H3;1-2H3;1-2H2;1H3;(H,6,7);/q;;;;;-1;;+1
InChIKeyNHMSCKWMNMIDKO-UHFFFAOYSA-N
XLogP2.77
TPSA525.88 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002112.16
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161400802?
The IUPAC name of CID 161400802 (CID 161400802) is not available.
What is the SMILES notation for CID 161400802?
The canonical SMILES for CID 161400802 is CC(=O)OOC(C)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5COC5)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)cc1NS(C)(=O)=O.O=C(O)C(F)(F)F.O=C1COC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 161400802?
The InChIKey is NHMSCKWMNMIDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O6S2.C25H33N7O5S2.C22H29N7O4S2.C4H6O4.C3H4O2.C2H3BO2.C2HF3O2.Na/c1-27(2,3)40-26(35)34-8-6-32(7-9-34)16-19-17-41-23-21(29-25(30-22(19)23)33-10-12-39-13-11-33)18-14-20(31-42(5,36)37)24(38-4)28-15-18;1-35-24-20(29-39(2,33)34)11-17(12-26-24)21-23-22(28-25(27-21)32-7-9-36-10-8-32)18(16-38-23)13-30-3-5-31(6-4-30)19-14-37-15-19;1-32-21-17(27-35(2,30)31)11-15(12-24-21)18-20-19(26-22(25-18)29-7-9-33-10-8-29)16(14-34-20)13-28-5-3-23-4-6-28;1-3(5)7-8-4(2)6;4-3-1-5-2-3;1-2(4)5-3;3-2(4,5)1(6)7;/h14-15,17,31H,6-13,16H2,1-5H3;11-12,16,19,29H,3-10,13-15H2,1-2H3;11-12,14,23,27H,3-10,13H2,1-2H3;1-2H3;1-2H2;1H3;(H,6,7);/q;;;;;-1;;+1.
What are the key properties of CID 161400802?
CID 161400802 has a molecular weight of 2112.16 g/mol, XLogP of 2.77, 22 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161400802 is sourced from PubChem (CID 161400802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).