14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate

C31H55O10- — CID 142927790

IUPAC14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate
SMILESCOC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)[O-])C(OC)C1OC
InChIInChI=1S/C31H56O10/c1-21(2)16-14-12-10-8-9-11-13-15-17-24(20-25(32)33)40-26(34)18-22(3)19-27(35)41-31-30(38-7)29(37-6)28(36-5)23(4)39-31/h21-24,28-31H,8-20H2,1-7H3,(H,32,33)/p-1
InChIKeyQPLMSTUSHNRWPA-UHFFFAOYSA-M
MW587.77 g/mol
LogP4.34
Rot. Bonds22

About 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate

14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate (PubChem CID 142927790) has the molecular formula C31H55O10- and a molecular weight of 587.77 g/mol. Its IUPAC name is 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate.

Molecular Properties

Compound Name14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate
PubChem CID142927790
Molecular FormulaC31H55O10-
Molecular Weight587.77 g/mol
Exact Mass587.38
IUPAC Name14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate
SMILESCOC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)[O-])C(OC)C1OC
InChIInChI=1S/C31H56O10/c1-21(2)16-14-12-10-8-9-11-13-15-17-24(20-25(32)33)40-26(34)18-22(3)19-27(35)41-31-30(38-7)29(37-6)28(36-5)23(4)39-31/h21-24,28-31H,8-20H2,1-7H3,(H,32,33)/p-1
InChIKeyQPLMSTUSHNRWPA-UHFFFAOYSA-M
XLogP4.34
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid
CID 121329918
3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoyloxy]decanoate
CID 53262312
(2S,5S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid;(2S,6S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hydroxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CID 161376071
(5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate
CID 90658093
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-butan-2-ylcarbamate
CID 166897437
(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytetradecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylic acid
CID 102399969
[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-methylcarbamate
CID 146320209
3-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid
CID 129086462
3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
CID 175237310
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698

Frequently Asked Questions

What is the IUPAC name of 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate?
The IUPAC name of 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate (CID 142927790) is 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate.
What is the SMILES notation for 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate?
The canonical SMILES for 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate is COC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)[O-])C(OC)C1OC.
What is the InChIKey of 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate?
The InChIKey is QPLMSTUSHNRWPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H56O10/c1-21(2)16-14-12-10-8-9-11-13-15-17-24(20-25(32)33)40-26(34)18-22(3)19-27(35)41-31-30(38-7)29(37-6)28(36-5)23(4)39-31/h21-24,28-31H,8-20H2,1-7H3,(H,32,33)/p-1.
What are the key properties of 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate?
14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate has a molecular weight of 587.77 g/mol, XLogP of 4.34, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxypentadecanoate is sourced from PubChem (CID 142927790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).