(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C45H64NO8P — CID 69116643

IUPAC(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[C@@](O)([C@@H](O)CO)C(c1ccccc1)(c1ccccc1)c1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C40H50O4.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-37(42)40(44,38(43)33-41)39(34-26-19-16-20-27-34,35-28-21-17-22-29-35)36-30-23-18-24-31-36;1-6(2,3)4-5-10-11(7,8)9/h6-7,9-10,12-13,16-24,26-31,38,41,43-44H,2-5,8,11,14-15,25,32-33H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/b7-6-,10-9-,13-12-;/t38-,40+;/m0./s1
InChIKeyFATADBUPHBRFNK-QCJPKSGLSA-N
MW777.98 g/mol
LogP7.43
Rot. Bonds24

About (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate

(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 69116643) has the molecular formula C45H64NO8P and a molecular weight of 777.98 g/mol. Its IUPAC name is (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID69116643
Molecular FormulaC45H64NO8P
Molecular Weight777.98 g/mol
Exact Mass777.44
IUPAC Name(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[C@@](O)([C@@H](O)CO)C(c1ccccc1)(c1ccccc1)c1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C40H50O4.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-37(42)40(44,38(43)33-41)39(34-26-19-16-20-27-34,35-28-21-17-22-29-35)36-30-23-18-24-31-36;1-6(2,3)4-5-10-11(7,8)9/h6-7,9-10,12-13,16-24,26-31,38,41,43-44H,2-5,8,11,14-15,25,32-33H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/b7-6-,10-9-,13-12-;/t38-,40+;/m0./s1
InChIKeyFATADBUPHBRFNK-QCJPKSGLSA-N
XLogP7.43
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.98
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589479
[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88547292
[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152902
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218926
[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134784906
[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164503135
[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138210052
[3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504165
[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138165665
[2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507725
[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502228

Frequently Asked Questions

What is the IUPAC name of (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 69116643) is (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[C@@](O)([C@@H](O)CO)C(c1ccccc1)(c1ccccc1)c1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is FATADBUPHBRFNK-QCJPKSGLSA-N. The full InChI is InChI=1S/C40H50O4.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-37(42)40(44,38(43)33-41)39(34-26-19-16-20-27-34,35-28-21-17-22-29-35)36-30-23-18-24-31-36;1-6(2,3)4-5-10-11(7,8)9/h6-7,9-10,12-13,16-24,26-31,38,41,43-44H,2-5,8,11,14-15,25,32-33H2,1H3;4-5H2,1-3H3,(H-,7,8,9)/b7-6-,10-9-,13-12-;/t38-,40+;/m0./s1.
What are the key properties of (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 777.98 g/mol, XLogP of 7.43, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 69116643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).