[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite

C60H123O8P — CID 90746251

IUPAC[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[C@H](OP(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C60H123O8P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60(59(68-69(65)66)58(64)57(63)56(62)55-61,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-59,61-66H,4-55H2,1-3H3/t56-,57-,58+,59-/m1/s1
InChIKeyNOMSHSJEYTYTTR-ZUFXGKNBSA-N
MW1003.61 g/mol
LogP17.98
Rot. Bonds59

About [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite

[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite (PubChem CID 90746251) has the molecular formula C60H123O8P and a molecular weight of 1003.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite
PubChem CID90746251
Molecular FormulaC60H123O8P
Molecular Weight1003.61 g/mol
Exact Mass1002.90
IUPAC Name[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[C@H](OP(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C60H123O8P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60(59(68-69(65)66)58(64)57(63)56(62)55-61,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-59,61-66H,4-55H2,1-3H3/t56-,57-,58+,59-/m1/s1
InChIKeyNOMSHSJEYTYTTR-ZUFXGKNBSA-N
XLogP17.98
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds59
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.61
LogP ≤ 517.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite?
The IUPAC name of [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite (CID 90746251) is [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite.
What is the SMILES notation for [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite?
The canonical SMILES for [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite is CCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)[C@H](OP(O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite?
The InChIKey is NOMSHSJEYTYTTR-ZUFXGKNBSA-N. The full InChI is InChI=1S/C60H123O8P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60(59(68-69(65)66)58(64)57(63)56(62)55-61,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h56-59,61-66H,4-55H2,1-3H3/t56-,57-,58+,59-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite?
[(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite has a molecular weight of 1003.61 g/mol, XLogP of 17.98, 59 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-1,2,3,4-tetrahydroxy-6-octadecoxy-6-octadecyltetracosan-5-yl] dihydrogen phosphite is sourced from PubChem (CID 90746251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).