[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate

C53H94O13S — CID 71497124

IUPAC[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H94O13S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)60-39-46(65-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-61-53-52(64-44(5)56)51(63-43(4)55)50(62-42(3)54)47(66-53)41-67-45(6)57/h46-47,50-53H,7-41H2,1-6H3/t46?,47-,50-,51+,52-,53+/m1/s1
InChIKeyZPUXOLBHPIPIHA-LPKAYVLNSA-N
MW971.39 g/mol
LogP12.78
Rot. Bonds43

About [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate

[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate (PubChem CID 71497124) has the molecular formula C53H94O13S and a molecular weight of 971.39 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate
PubChem CID71497124
Molecular FormulaC53H94O13S
Molecular Weight971.39 g/mol
Exact Mass970.64
IUPAC Name[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H94O13S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)60-39-46(65-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-61-53-52(64-44(5)56)51(63-43(4)55)50(62-42(3)54)47(66-53)41-67-45(6)57/h46-47,50-53H,7-41H2,1-6H3/t46?,47-,50-,51+,52-,53+/m1/s1
InChIKeyZPUXOLBHPIPIHA-LPKAYVLNSA-N
XLogP12.78
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.39
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate with MolForge

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Related Compounds

[(3S,4S,5R,6R)-4,5-di(dodecanoyloxy)-6-methoxyoxan-3-yl] dodecanoate
CID 16091492
[(3S,4S,5R,6S)-4,5-di(dodecanoyloxy)-6-methoxyoxan-3-yl] dodecanoate
CID 16091493
[(2S)-2-dodecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 127025857
1-O-(3-propylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23583628
1-O-(3-butylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23583629
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23584226
8-methoxycarbonyloctyl 2,4-di-O-acetyl-3,6-di-O-methyl-beta-d-glucopyranoside
CID 129877993
1-O-(3-butylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129881755
1-O-(3-propylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129881960
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129882009
[(2S,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetylsulfanylmethyl)oxan-3-yl] acetate
CID 134938307
methyl 6-O-hexanoyl-2,3,4-tri-O-stearoyl-alpha-d-galactopyranoside
CID 164608723

Frequently Asked Questions

What is the IUPAC name of [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate?
The IUPAC name of [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate (CID 71497124) is [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate.
What is the SMILES notation for [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate?
The canonical SMILES for [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CSC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate?
The InChIKey is ZPUXOLBHPIPIHA-LPKAYVLNSA-N. The full InChI is InChI=1S/C53H94O13S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)60-39-46(65-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-61-53-52(64-44(5)56)51(63-43(4)55)50(62-42(3)54)47(66-53)41-67-45(6)57/h46-47,50-53H,7-41H2,1-6H3/t46?,47-,50-,51+,52-,53+/m1/s1.
What are the key properties of [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate?
[2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate has a molecular weight of 971.39 g/mol, XLogP of 12.78, 43 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octadecanoyloxy-3-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(acetylsulfanylmethyl)oxan-2-yl]oxypropyl] octadecanoate is sourced from PubChem (CID 71497124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).