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]oxyoctanoyloxy]decanoic acid

C30H54O13 — CID 155491186

IUPAC3-[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]oxyoctanoyloxy]decanoic acid
SMILESCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H54O13/c1-5-7-9-10-12-14-19(15-21(31)32)41-22(33)16-20(13-11-8-6-2)42-30-28(26(37)24(35)18(4)40-30)43-29-27(38)25(36)23(34)17(3)39-29/h17-20,23-30,34-38H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19?,20?,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1
InChIKeyNTCPPRBSBVVIBQ-SCCWKLAGSA-N
MW622.75 g/mol
LogP1.77
Rot. Bonds19

About 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]oxyoctanoyloxy]decanoic acid

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]oxyoctanoyloxy]decanoic acid (PubChem CID 155491186) has the molecular formula C30H54O13 and a molecular weight of 622.75 g/mol. Its IUPAC name is 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]oxyoctanoyloxy]decanoic acid.

Molecular Properties

Compound Name3-[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]oxyoctanoyloxy]decanoic acid
PubChem CID155491186
Molecular FormulaC30H54O13
Molecular Weight622.75 g/mol
Exact Mass622.36
IUPAC Name3-[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]oxyoctanoyloxy]decanoic acid
SMILESCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H54O13/c1-5-7-9-10-12-14-19(15-21(31)32)41-22(33)16-20(13-11-8-6-2)42-30-28(26(37)24(35)18(4)40-30)43-29-27(38)25(36)23(34)17(3)39-29/h17-20,23-30,34-38H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19?,20?,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1
InChIKeyNTCPPRBSBVVIBQ-SCCWKLAGSA-N
XLogP1.77
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 51.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]oxyoctanoyloxy]decanoic acid with MolForge

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Related Compounds

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CID 66895039
Daumone
CID 11471380
Rha2 C10-C10
CID 5458394
Sucrose Palmitate
CID 21140494
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
beta-D-Fructofuranosyl alpha-D-glucopyranoside dihexadecanoate
CID 117574
Sucrose, trilaurate
CID 44146249
Sucrose Tristearate
CID 46218595
Sucrose Myristate
CID 67196125
Sucrose Hexapalmitate
CID 75124253
Sorbitan, octanoate (2:3)
CID 87090353
6-Lauroyl ethyl glucoside
CID 11143640

Frequently Asked Questions

What is the IUPAC name of 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]oxyoctanoyloxy]decanoic acid?
The IUPAC name of 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]oxyoctanoyloxy]decanoic acid (CID 155491186) is 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]oxyoctanoyloxy]decanoic acid.
What is the SMILES notation for 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]oxyoctanoyloxy]decanoic acid?
The canonical SMILES for 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]oxyoctanoyloxy]decanoic acid is CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 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]oxyoctanoyloxy]decanoic acid?
The InChIKey is NTCPPRBSBVVIBQ-SCCWKLAGSA-N. The full InChI is InChI=1S/C30H54O13/c1-5-7-9-10-12-14-19(15-21(31)32)41-22(33)16-20(13-11-8-6-2)42-30-28(26(37)24(35)18(4)40-30)43-29-27(38)25(36)23(34)17(3)39-29/h17-20,23-30,34-38H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19?,20?,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1.
What are the key properties of 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]oxyoctanoyloxy]decanoic acid?
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]oxyoctanoyloxy]decanoic acid has a molecular weight of 622.75 g/mol, XLogP of 1.77, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]oxyoctanoyloxy]decanoic acid is sourced from PubChem (CID 155491186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).