CID 161378198

About CID 161378198

CID 161378198 (PubChem CID 161378198) has the molecular formula C98H176Cl4N14O49P4S2 and a molecular weight of 2664.38 g/mol.

Molecular Properties

Compound Name	CID 161378198
PubChem CID	161378198
Molecular Formula	C98H176Cl4N14O49P4S2
Molecular Weight	2664.38 g/mol
Exact Mass	2660.89
IUPAC Name	—
SMILES	Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)cc1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=P(Cl)(Cl)OP(=O)(Cl)Cl
InChI	InChI=1S/C49H89N7O26P2S.C49H87N7O20S.Cl4O3P2/c50-46-37(34-56(49(61)55-46)47-44(59)45(82-84(65,66)67)39(81-47)35-80-83(62,63)64)4-3-8-51-42(58)7-10-68-12-14-70-16-18-72-20-22-74-24-26-76-28-30-78-32-33-79-31-29-77-27-25-75-23-21-73-19-17-71-15-13-69-11-9-52-41(57)6-2-1-5-40-43-38(36-85-40)53-48(60)54-43;50-46-37(34-56(49(63)55-46)47-45(61)44(60)39(35-57)76-47)4-3-8-51-42(59)7-10-64-12-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-52-41(58)6-2-1-5-40-43-38(36-77-40)53-48(62)54-43;1-8(2,5)7-9(3,4)6/h34,38-40,43-45,47,59H,1-33,35-36H2,(H,51,58)(H,52,57)(H2,50,55,61)(H2,53,54,60)(H2,62,63,64)(H2,65,66,67);34,38-40,43-45,47,57,60-61H,1-33,35-36H2,(H,51,59)(H,52,58)(H2,50,55,63)(H2,53,54,62);/t38-,39+,40-,43-,44-,45?,47+;38-,39+,40-,43-,44?,45-,47+;/m00./s1
InChIKey	VRIZOFSQFKJOEM-GOULVMPOSA-N
XLogP	0.24
TPSA	818.27 Å²
H-Bond Donors	18
H-Bond Acceptors	53
Rotatable Bonds	106
Heavy Atoms	171
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2664.38
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161378198?

The IUPAC name of CID 161378198 (CID 161378198) is not available.

What is the SMILES notation for CID 161378198?

The canonical SMILES for CID 161378198 is Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)cc1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=P(Cl)(Cl)OP(=O)(Cl)Cl.

What is the InChIKey of CID 161378198?

The InChIKey is VRIZOFSQFKJOEM-GOULVMPOSA-N. The full InChI is InChI=1S/C49H89N7O26P2S.C49H87N7O20S.Cl4O3P2/c50-46-37(34-56(49(61)55-46)47-44(59)45(82-84(65,66)67)39(81-47)35-80-83(62,63)64)4-3-8-51-42(58)7-10-68-12-14-70-16-18-72-20-22-74-24-26-76-28-30-78-32-33-79-31-29-77-27-25-75-23-21-73-19-17-71-15-13-69-11-9-52-41(57)6-2-1-5-40-43-38(36-85-40)53-48(60)54-43;50-46-37(34-56(49(63)55-46)47-45(61)44(60)39(35-57)76-47)4-3-8-51-42(59)7-10-64-12-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-52-41(58)6-2-1-5-40-43-38(36-77-40)53-48(62)54-43;1-8(2,5)7-9(3,4)6/h34,38-40,43-45,47,59H,1-33,35-36H2,(H,51,58)(H,52,57)(H2,50,55,61)(H2,53,54,60)(H2,62,63,64)(H2,65,66,67);34,38-40,43-45,47,57,60-61H,1-33,35-36H2,(H,51,59)(H,52,58)(H2,50,55,63)(H2,53,54,62);/t38-,39+,40-,43-,44-,45?,47+;38-,39+,40-,43-,44?,45-,47+;/m00./s1.

What are the key properties of CID 161378198?

CID 161378198 has a molecular weight of 2664.38 g/mol, XLogP of 0.24, 106 rotatable bonds, 18 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161378198 is sourced from PubChem (CID 161378198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).