[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

C53H90O14 — CID 127025271

IUPAC[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C53H90O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)61-39-46(66-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-62-53-52(65-45(6)57)51(64-44(5)56)50(63-43(4)55)47(67-53)41-60-42(3)54/h21-24,46-47,50-53H,7-20,25-41H2,1-6H3/b23-21-,24-22-/t46-,47-,50-,51+,52-,53-/m1/s1
InChIKeyGCZWLCHGHNLSKG-VNLNWSFNSA-N
MW951.29 g/mol
LogP11.62
Rot. Bonds41

About [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 127025271) has the molecular formula C53H90O14 and a molecular weight of 951.29 g/mol. Its IUPAC name is [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID127025271
Molecular FormulaC53H90O14
Molecular Weight951.29 g/mol
Exact Mass950.63
IUPAC Name[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C53H90O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)61-39-46(66-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-62-53-52(65-45(6)57)51(64-44(5)56)50(63-43(4)55)47(67-53)41-60-42(3)54/h21-24,46-47,50-53H,7-20,25-41H2,1-6H3/b23-21-,24-22-/t46-,47-,50-,51+,52-,53-/m1/s1
InChIKeyGCZWLCHGHNLSKG-VNLNWSFNSA-N
XLogP11.62
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.29
LogP ≤ 511.62
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 127025271) is [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is GCZWLCHGHNLSKG-VNLNWSFNSA-N. The full InChI is InChI=1S/C53H90O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)61-39-46(66-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-62-53-52(65-45(6)57)51(64-44(5)56)50(63-43(4)55)47(67-53)41-60-42(3)54/h21-24,46-47,50-53H,7-20,25-41H2,1-6H3/b23-21-,24-22-/t46-,47-,50-,51+,52-,53-/m1/s1.
What are the key properties of [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 951.29 g/mol, XLogP of 11.62, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 127025271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).