CID 161356643

About CID 161356643

CID 161356643 (PubChem CID 161356643) has the molecular formula C133H258N4O38P4 and a molecular weight of 2645.41 g/mol.

Molecular Properties

Compound Name	CID 161356643
PubChem CID	161356643
Molecular Formula	C133H258N4O38P4
Molecular Weight	2645.41 g/mol
Exact Mass	2643.73
IUPAC Name	—
SMILES	CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H]1C(OCCC(CCCCCCC)OC)[C@H](O)[C@@H](CCO)O[C@H]1OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(CCCCCCCCCCC)OC)[C@@H](OCCCCCCCCCC)[C@@H]1O.CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(CCCCCCCCCCC)OC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CCO)[C@@H](O)[C@@H]1OCCC(O)CCCCCCC.O=POO.O=POO
InChI	InChI=1S/C67H129N2O16P.C66H127N2O16P.2HO3P/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-58(71)68-60-64(81-51-48-54(78-5)44-40-36-18-14-10-4)62(73)56(47-49-70)83-66(60)82-53-57-63(74)65(80-50-43-39-35-24-21-17-13-9-3)61(67(84-57)85-86(75,76)77)69-59(72)52-55(79-6)45-41-37-33-31-23-20-16-12-8-2;1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-57(71)67-59-63(80-50-47-53(70)43-39-35-17-13-9-4)61(73)55(46-48-69)82-65(59)81-52-56-62(74)64(79-49-42-38-34-23-20-16-12-8-3)60(66(83-56)84-85(75,76)77)68-58(72)51-54(78-5)44-40-36-32-30-22-19-15-11-7-2;21-3-4-2/h25-26,54-57,60-67,70,73-74H,7-24,27-53H2,1-6H3,(H,68,71)(H,69,72)(H2,75,76,77);24-25,53-56,59-66,69-70,73-74H,6-23,26-52H2,1-5H3,(H,67,71)(H,68,72)(H2,75,76,77);21H/b26-25-;25-24-;;/t54?,55?,56-,57-,60-,61-,62-,63-,64?,65-,66-,67-;53?,54?,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;/m11../s1
InChIKey	VOQCIDLMTZFQFN-CWLFLJMESA-N
XLogP	28.06
TPSA	604.58 Å²
H-Bond Donors	17
H-Bond Acceptors	34
Rotatable Bonds	117
Heavy Atoms	179
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2645.41
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161356643?

The IUPAC name of CID 161356643 (CID 161356643) is not available.

What is the SMILES notation for CID 161356643?

The canonical SMILES for CID 161356643 is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H]1C(OCCC(CCCCCCC)OC)[C@H](O)[C@@H](CCO)O[C@H]1OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(CCCCCCCCCCC)OC)[C@@H](OCCCCCCCCCC)[C@@H]1O.CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(CCCCCCCCCCC)OC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CCO)[C@@H](O)[C@@H]1OCCC(O)CCCCCCC.O=POO.O=POO.

What is the InChIKey of CID 161356643?

The InChIKey is VOQCIDLMTZFQFN-CWLFLJMESA-N. The full InChI is InChI=1S/C67H129N2O16P.C66H127N2O16P.2HO3P/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-58(71)68-60-64(81-51-48-54(78-5)44-40-36-18-14-10-4)62(73)56(47-49-70)83-66(60)82-53-57-63(74)65(80-50-43-39-35-24-21-17-13-9-3)61(67(84-57)85-86(75,76)77)69-59(72)52-55(79-6)45-41-37-33-31-23-20-16-12-8-2;1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-57(71)67-59-63(80-50-47-53(70)43-39-35-17-13-9-4)61(73)55(46-48-69)82-65(59)81-52-56-62(74)64(79-49-42-38-34-23-20-16-12-8-3)60(66(83-56)84-85(75,76)77)68-58(72)51-54(78-5)44-40-36-32-30-22-19-15-11-7-2;2*1-3-4-2/h25-26,54-57,60-67,70,73-74H,7-24,27-53H2,1-6H3,(H,68,71)(H,69,72)(H2,75,76,77);24-25,53-56,59-66,69-70,73-74H,6-23,26-52H2,1-5H3,(H,67,71)(H,68,72)(H2,75,76,77);2*1H/b26-25-;25-24-;;/t54?,55?,56-,57-,60-,61-,62-,63-,64?,65-,66-,67-;53?,54?,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;/m11../s1.

What are the key properties of CID 161356643?

CID 161356643 has a molecular weight of 2645.41 g/mol, XLogP of 28.06, 117 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161356643 is sourced from PubChem (CID 161356643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).