19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione

C45H82O10 — CID 123816066

IUPAC19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)45(54,44(53,36-47)43-42(52)41(51)40(50)37(35-46)55-43)39(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40-43,46-47,50-54H,3-16,21-36H2,1-2H3/t37-,40-,41+,42-,43?,44?,45?/m1/s1
InChIKeyPNYGUSVYGNONTI-XZYKSMGRSA-N
MW783.14 g/mol
LogP7.50
Rot. Bonds36

About 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione

19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione (PubChem CID 123816066) has the molecular formula C45H82O10 and a molecular weight of 783.14 g/mol. Its IUPAC name is 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione
PubChem CID123816066
Molecular FormulaC45H82O10
Molecular Weight783.14 g/mol
Exact Mass782.59
IUPAC Name19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)45(54,44(53,36-47)43-42(52)41(51)40(50)37(35-46)55-43)39(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40-43,46-47,50-54H,3-16,21-36H2,1-2H3/t37-,40-,41+,42-,43?,44?,45?/m1/s1
InChIKeyPNYGUSVYGNONTI-XZYKSMGRSA-N
XLogP7.50
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.14
LogP ≤ 57.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione with MolForge

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Related Compounds

Stearoyl-arachidonyl diglyceride
CID 129672995
Mono-galactosyl dieicosapentaenoyl glycerol
CID 129690840
Monogalactosyldilinolenoyl-glycerol
CID 129726759
1,2-Linoleoyl-linolenoyl-glycerol
CID 129854470
7-hydroxy-7-[hydroxy-bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]dodec-9-ene-5,6,8-trione
CID 91004742
[18,20-dioxo-19-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]heptatriaconta-9,28-dien-19-yl] octadec-9-enoate
CID 91541744
Monoglucosyl-dioleoylglycerol
CID 129661018
Glucose decanoate oleate linoleate
CID 129675379
1,2-Dilinolenoyl-3-galactopyranosylglycerol
CID 129716270
Digalactosyldilinoleoyl-glycerol
CID 129716899
Glycerol palmitate oleate stearate
CID 129723993
Dioleoyl-tetrahydropyranyl-glycerol
CID 129724866

Frequently Asked Questions

What is the IUPAC name of 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione (CID 123816066) is 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione is CCCCCCCCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione?
The InChIKey is PNYGUSVYGNONTI-XZYKSMGRSA-N. The full InChI is InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)45(54,44(53,36-47)43-42(52)41(51)40(50)37(35-46)55-43)39(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40-43,46-47,50-54H,3-16,21-36H2,1-2H3/t37-,40-,41+,42-,43?,44?,45?/m1/s1.
What are the key properties of 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione?
19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione has a molecular weight of 783.14 g/mol, XLogP of 7.50, 36 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[1,2-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-19-hydroxyheptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 123816066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).