[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate

C70H128O10 — CID 91301448

IUPAC[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@]1(C(=O)CCCCCCCCCCCCC(C)C)[C@](CO)(OC(=O)CCCCCCCCCCCCC(C)C)C(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-62(72)69(57-71,79-65(75)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8)70(63(73)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67(66(76)68(77)80-70)78-64(74)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6/h58-61,67,71H,9-57H2,1-8H3/t67?,69-,70+/m1/s1
InChIKeyZZBDXZYIOVUJBB-WRQAWADMSA-N
MW1129.78 g/mol
LogP19.52
Rot. Bonds58

About [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate

[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate (PubChem CID 91301448) has the molecular formula C70H128O10 and a molecular weight of 1129.78 g/mol. Its IUPAC name is [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate
PubChem CID91301448
Molecular FormulaC70H128O10
Molecular Weight1129.78 g/mol
Exact Mass1128.95
IUPAC Name[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate
SMILESCC(C)CCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@]1(C(=O)CCCCCCCCCCCCC(C)C)[C@](CO)(OC(=O)CCCCCCCCCCCCC(C)C)C(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-62(72)69(57-71,79-65(75)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8)70(63(73)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67(66(76)68(77)80-70)78-64(74)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6/h58-61,67,71H,9-57H2,1-8H3/t67?,69-,70+/m1/s1
InChIKeyZZBDXZYIOVUJBB-WRQAWADMSA-N
XLogP19.52
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.78
LogP ≤ 519.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate with MolForge

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Related Compounds

[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
2,3,3,10-tetramethylundecan-4-one
CID 161336614
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
methyl 21-methyldocosanoate
CID 14178788
trimethylsilyl 17-methyloctadecanoate
CID 91752780
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
(2-methylpropylamino) 6-methylheptanoate
CID 58313453
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate?
The IUPAC name of [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate (CID 91301448) is [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate.
What is the SMILES notation for [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate?
The canonical SMILES for [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate is CC(C)CCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@]1(C(=O)CCCCCCCCCCCCC(C)C)[C@](CO)(OC(=O)CCCCCCCCCCCCC(C)C)C(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate?
The InChIKey is ZZBDXZYIOVUJBB-WRQAWADMSA-N. The full InChI is InChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-62(72)69(57-71,79-65(75)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8)70(63(73)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67(66(76)68(77)80-70)78-64(74)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6/h58-61,67,71H,9-57H2,1-8H3/t67?,69-,70+/m1/s1.
What are the key properties of [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate?
[(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate has a molecular weight of 1129.78 g/mol, XLogP of 19.52, 58 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-1-hydroxy-16-methyl-2-(14-methylpentadecanoyloxy)-3-oxoheptadecan-2-yl]-2-(14-methylpentadecanoyl)-4,5-dioxooxolan-3-yl] 14-methylpentadecanoate is sourced from PubChem (CID 91301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).