— IUPAC name, SMILES, InChIKey & properties

C51H92N3NaO10PS — CID 171371270

IUPAC—

SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCC=CCCCCCCCC.[Na]

InChIInChI=1S/C51H92N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-48(56)61-41-44(64-49(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-63-65(59,60)62-40-39-52-47(55)36-34-33-35-46-50-45(43-66-46)53-51(58)54-50;/h17-20,44-46,50H,3-16,21-43H2,1-2H3,(H,52,55)(H,59,60)(H2,53,54,58);

InChIKeyBQZBJHZLJJOUSL-UHFFFAOYSA-N

MW993.34 g/mol

LogP12.11

Rot. Bonds45

About

(PubChem CID 171371270) has the molecular formula C51H92N3NaO10PS and a molecular weight of 993.34 g/mol.

Molecular Properties

Compound Name
PubChem CID	171371270
Molecular Formula	C51H92N3NaO10PS
Molecular Weight	993.34 g/mol
Exact Mass	992.61
IUPAC Name	—
SMILES	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCC=CCCCCCCCC.[Na]
InChI	InChI=1S/C51H92N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-48(56)61-41-44(64-49(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-63-65(59,60)62-40-39-52-47(55)36-34-33-35-46-50-45(43-66-46)53-51(58)54-50;/h17-20,44-46,50H,3-16,21-43H2,1-2H3,(H,52,55)(H,59,60)(H2,53,54,58);
InChIKey	BQZBJHZLJJOUSL-UHFFFAOYSA-N
XLogP	12.11
TPSA	178.59 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	45
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.34
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 171371270) is not available.

What is the SMILES notation for ?

The canonical SMILES for is CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCC=CCCCCCCCC.[Na].

What is the InChIKey of ?

The InChIKey is BQZBJHZLJJOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H92N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-48(56)61-41-44(64-49(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-63-65(59,60)62-40-39-52-47(55)36-34-33-35-46-50-45(43-66-46)53-51(58)54-50;/h17-20,44-46,50H,3-16,21-43H2,1-2H3,(H,52,55)(H,59,60)(H2,53,54,58);.

What are the key properties of ?

has a molecular weight of 993.34 g/mol, XLogP of 12.11, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 171371270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).