[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C52H82O12 — CID 159421725

IUPAC[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C52H82O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(56)59-39-46(63-49(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-60-52-51(62-45(6)55)50(61-44(5)54)42(3)47(64-52)41-58-43(4)53/h9-12,15-18,21-24,42,46-47,50-52H,7-8,13-14,19-20,25-41H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t42-,46-,47-,50+,51+,52+/m1/s1
InChIKeyLPVQTHFGMZWIMH-CKBLYABASA-N
MW899.22 g/mol
LogP11.42
Rot. Bonds36

About [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 159421725) has the molecular formula C52H82O12 and a molecular weight of 899.22 g/mol. Its IUPAC name is [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID159421725
Molecular FormulaC52H82O12
Molecular Weight899.22 g/mol
Exact Mass898.58
IUPAC Name[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C52H82O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(56)59-39-46(63-49(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-60-52-51(62-45(6)55)50(61-44(5)54)42(3)47(64-52)41-58-43(4)53/h9-12,15-18,21-24,42,46-47,50-52H,7-8,13-14,19-20,25-41H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t42-,46-,47-,50+,51+,52+/m1/s1
InChIKeyLPVQTHFGMZWIMH-CKBLYABASA-N
XLogP11.42
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.22
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 130467990
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130467963
[(2S)-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 10327860
[3-acetyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 171758224
[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 58679761
[(2S)-3-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 163068872
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 71466635
[(2S)-1-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134739053
[2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 6479125
[(2S)-2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 172654995
[(2S)-2-hexadeca-7,10,13-trienoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate
CID 91126713
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 101267138

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 159421725) is [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is LPVQTHFGMZWIMH-CKBLYABASA-N. The full InChI is InChI=1S/C52H82O12/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(56)59-39-46(63-49(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-60-52-51(62-45(6)55)50(61-44(5)54)42(3)47(64-52)41-58-43(4)53/h9-12,15-18,21-24,42,46-47,50-52H,7-8,13-14,19-20,25-41H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t42-,46-,47-,50+,51+,52+/m1/s1.
What are the key properties of [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 899.22 g/mol, XLogP of 11.42, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 159421725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).