CID 162838047

About CID 162838047

CID 162838047 (PubChem CID 162838047) has the molecular formula C74H103N3O14S2 and a molecular weight of 1322.78 g/mol.

Molecular Properties

Compound Name	CID 162838047
PubChem CID	162838047
Molecular Formula	C74H103N3O14S2
Molecular Weight	1322.78 g/mol
Exact Mass	1321.69
IUPAC Name	—
SMILES	COc1cc(C[C@@H]2[C@H](O)CSS[C@H]3C[C@@H](O)c4cccc5cn(cc45)COCCC[C@H]4NC(=O)C5(CCCCC5)[C@@H]4[C@@H](O)CC[C@@H]4CC[C@@H](C)C[C@@]45C#CCC4(CCCCC4)NC[C@H]4CC[C@H](C[C@@H]45)Oc4cc(c3cc4O)CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O
InChI	InChI=1S/C74H103N3O14S2/c1-46-15-18-51-19-22-60(80)69-59(76-71(86)73(69)26-7-4-8-27-73)14-10-29-88-43-77-40-50-12-9-13-54(57(50)41-77)62(82)37-68-55-36-63(83)65(91-53-21-17-49-39-75-72(23-5-3-6-24-72)25-11-28-74(51,38-46)58(49)34-53)33-48(55)16-20-52(89-44-78)35-61(81)56(64(84)42-92-93-68)30-47-31-66(87-2)70(85)67(32-47)90-45-79/h9,12-13,31-33,36,40-41,46,49,51-53,56,58-62,64,68-69,75,78-85H,3-8,10,14-27,29-30,34-35,37-39,42-45H2,1-2H3,(H,76,86)/t46-,49-,51+,52+,53-,56+,58+,59-,60+,61-,62-,64-,68+,69+,74+/m1/s1
InChIKey	GBNOKIJOQMKNCK-BYHWFJNRSA-N
XLogP	11.45
TPSA	254.05 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	7
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1322.78
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162838047?

The IUPAC name of CID 162838047 (CID 162838047) is not available.

What is the SMILES notation for CID 162838047?

The canonical SMILES for CID 162838047 is COc1cc(C[C@@H]2[C@H](O)CSS[C@H]3C[C@@H](O)c4cccc5cn(cc45)COCCC[C@H]4NC(=O)C5(CCCCC5)[C@@H]4[C@@H](O)CC[C@@H]4CC[C@@H](C)C[C@@]45C#CCC4(CCCCC4)NC[C@H]4CC[C@H](C[C@@H]45)Oc4cc(c3cc4O)CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O.

What is the InChIKey of CID 162838047?

The InChIKey is GBNOKIJOQMKNCK-BYHWFJNRSA-N. The full InChI is InChI=1S/C74H103N3O14S2/c1-46-15-18-51-19-22-60(80)69-59(76-71(86)73(69)26-7-4-8-27-73)14-10-29-88-43-77-40-50-12-9-13-54(57(50)41-77)62(82)37-68-55-36-63(83)65(91-53-21-17-49-39-75-72(23-5-3-6-24-72)25-11-28-74(51,38-46)58(49)34-53)33-48(55)16-20-52(89-44-78)35-61(81)56(64(84)42-92-93-68)30-47-31-66(87-2)70(85)67(32-47)90-45-79/h9,12-13,31-33,36,40-41,46,49,51-53,56,58-62,64,68-69,75,78-85H,3-8,10,14-27,29-30,34-35,37-39,42-45H2,1-2H3,(H,76,86)/t46-,49-,51+,52+,53-,56+,58+,59-,60+,61-,62-,64-,68+,69+,74+/m1/s1.

What are the key properties of CID 162838047?

CID 162838047 has a molecular weight of 1322.78 g/mol, XLogP of 11.45, 7 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162838047 is sourced from PubChem (CID 162838047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).