19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione

C39H77O5P — CID 87097637

IUPAC19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(P)C(O)(CO)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)38(43,35-40)39(44,45)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40,43-44H,3-35,45H2,1-2H3
InChIKeyMYWFJUFTZDCKIB-UHFFFAOYSA-N
MW657.01 g/mol
LogP10.93
Rot. Bonds36

About 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione

19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione (PubChem CID 87097637) has the molecular formula C39H77O5P and a molecular weight of 657.01 g/mol. Its IUPAC name is 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione.

Molecular Properties

Compound Name19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
PubChem CID87097637
Molecular FormulaC39H77O5P
Molecular Weight657.01 g/mol
Exact Mass656.55
IUPAC Name19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(P)C(O)(CO)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)38(43,35-40)39(44,45)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40,43-44H,3-35,45H2,1-2H3
InChIKeyMYWFJUFTZDCKIB-UHFFFAOYSA-N
XLogP10.93
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.01
LogP ≤ 510.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
9-octanoyl-9-(phosphanylmethyl)heptadecane-8,10-dione
CID 88771864
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548
[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate
CID 175531608
3-ethyl-3-hydroxydecan-4-one
CID 103446891

Frequently Asked Questions

What is the IUPAC name of 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione?
The IUPAC name of 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione (CID 87097637) is 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione.
What is the SMILES notation for 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione?
The canonical SMILES for 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione is CCCCCCCCCCCCCCCCCC(=O)C(O)(P)C(O)(CO)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione?
The InChIKey is MYWFJUFTZDCKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)38(43,35-40)39(44,45)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40,43-44H,3-35,45H2,1-2H3.
What are the key properties of 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione?
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione has a molecular weight of 657.01 g/mol, XLogP of 10.93, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione is sourced from PubChem (CID 87097637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).