phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione

C46H91O11P — CID 162155548

IUPACphosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
SMILESCCCCCCCCCCCCCC(=O)C(O)[C@@](O)(C(=O)CCCCCCCCCCCCC)[C@](O)(CO)C(=O)CCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C46H88O7.H3O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-41(48)44(51)46(53,43(50)39-36-33-30-27-24-21-18-15-12-9-6-3)45(52,40-47)42(49)38-35-32-29-26-23-20-17-14-11-8-5-2;1-5(2,3)4/h44,47,51-53H,4-40H2,1-3H3;(H3,1,2,3,4)/t44?,45-,46-;/m0./s1
InChIKeyATCSADUNIWSIFL-FPILAHIASA-N
MW851.20 g/mol
LogP10.68
Rot. Bonds42

About phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione

phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione (PubChem CID 162155548) has the molecular formula C46H91O11P and a molecular weight of 851.20 g/mol. Its IUPAC name is phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione.

Molecular Properties

Compound Namephosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
PubChem CID162155548
Molecular FormulaC46H91O11P
Molecular Weight851.20 g/mol
Exact Mass850.63
IUPAC Namephosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
SMILESCCCCCCCCCCCCCC(=O)C(O)[C@@](O)(C(=O)CCCCCCCCCCCCC)[C@](O)(CO)C(=O)CCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C46H88O7.H3O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-41(48)44(51)46(53,43(50)39-36-33-30-27-24-21-18-15-12-9-6-3)45(52,40-47)42(49)38-35-32-29-26-23-20-17-14-11-8-5-2;1-5(2,3)4/h44,47,51-53H,4-40H2,1-3H3;(H3,1,2,3,4)/t44?,45-,46-;/m0./s1
InChIKeyATCSADUNIWSIFL-FPILAHIASA-N
XLogP10.68
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.20
LogP ≤ 510.68
H-Bond Donors ≤ 57
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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Related Compounds

9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate
CID 166527960
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione?
The IUPAC name of phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione (CID 162155548) is phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione.
What is the SMILES notation for phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione?
The canonical SMILES for phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione is CCCCCCCCCCCCCC(=O)C(O)[C@@](O)(C(=O)CCCCCCCCCCCCC)[C@](O)(CO)C(=O)CCCCCCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione?
The InChIKey is ATCSADUNIWSIFL-FPILAHIASA-N. The full InChI is InChI=1S/C46H88O7.H3O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-41(48)44(51)46(53,43(50)39-36-33-30-27-24-21-18-15-12-9-6-3)45(52,40-47)42(49)38-35-32-29-26-23-20-17-14-11-8-5-2;1-5(2,3)4/h44,47,51-53H,4-40H2,1-3H3;(H3,1,2,3,4)/t44?,45-,46-;/m0./s1.
What are the key properties of phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione?
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione has a molecular weight of 851.20 g/mol, XLogP of 10.68, 42 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione is sourced from PubChem (CID 162155548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).