[(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate

C39H68O16 — CID 56665039

IUPAC[(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate
SMILESCCCCC/C=C\CCC(=O)O[C@@H]1[C@H](O[C@@H](C[C@H](OC(C)=O)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@](C)(O)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChIKeyBNBIPVQRFYGGRR-HIMNOAGTSA-N
MW792.96 g/mol
LogP0.86
Rot. Bonds27

About [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate

[(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate (PubChem CID 56665039) has the molecular formula C39H68O16 and a molecular weight of 792.96 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate
PubChem CID56665039
Molecular FormulaC39H68O16
Molecular Weight792.96 g/mol
Exact Mass792.45
IUPAC Name[(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate
SMILESCCCCC/C=C\CCC(=O)O[C@@H]1[C@H](O[C@@H](C[C@H](OC(C)=O)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@](C)(O)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChIKeyBNBIPVQRFYGGRR-HIMNOAGTSA-N
XLogP0.86
TPSA262.36 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 50.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate (CID 56665039) is [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate is CCCCC/C=C\CCC(=O)O[C@@H]1[C@H](O[C@@H](C[C@H](OC(C)=O)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@](C)(O)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate?
The InChIKey is BNBIPVQRFYGGRR-HIMNOAGTSA-N. The full InChI is InChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate?
[(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate has a molecular weight of 792.96 g/mol, XLogP of 0.86, 27 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2-[(2E,4S,6S,7R)-4-acetyloxy-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxydodeca-2,10-dien-6-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-dec-4-enoate is sourced from PubChem (CID 56665039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).