[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate

C78H108O20 — CID 102050761

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 102050761) has the molecular formula C78H108O20 and a molecular weight of 1365.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 102050761
• Molecular Formula: C78H108O20
• Molecular Weight: 1365.70 g/mol
• Exact Mass: 1364.74
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate
• SMILES: C=C1CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(=C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C
• InChI: InChI=1S/C78H108O20/c1-47(27-23-29-49(3)33-41-65-53(7)35-39-63(77(65,17)18)37-31-51(5)43-89-75-73(95-61(15)85)71(93-59(13)83)69(91-57(11)81)67(97-75)45-87-55(9)79)25-21-22-26-48(2)28-24-30-50(4)34-42-66-54(8)36-40-64(78(66,19)20)38-32-52(6)44-90-76-74(96-62(16)86)72(94-60(14)84)70(92-58(12)82)68(98-76)46-88-56(10)80/h21-34,41-42,63-76H,7-8,35-40,43-46H2,1-6,9-20H3/b22-21+,27-23+,28-24+,41-33+,42-34+,47-25+,48-26+,49-29+,50-30+,51-31+,52-32+/t63-,64-,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+/m0/s1
• InChIKey: RTFNESZFILZEOE-IVFZMHPQSA-N
• XLogP: 13.64
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.70
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate (CID 102050761) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate is C=C1CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(=C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is RTFNESZFILZEOE-IVFZMHPQSA-N. The full InChI is InChI=1S/C78H108O20/c1-47(27-23-29-49(3)33-41-65-53(7)35-39-63(77(65,17)18)37-31-51(5)43-89-75-73(95-61(15)85)71(93-59(13)83)69(91-57(11)81)67(97-75)45-87-55(9)79)25-21-22-26-48(2)28-24-30-50(4)34-42-66-54(8)36-40-64(78(66,19)20)38-32-52(6)44-90-76-74(96-62(16)86)72(94-60(14)84)70(92-58(12)82)68(98-76)46-88-56(10)80/h21-34,41-42,63-76H,7-8,35-40,43-46H2,1-6,9-20H3/b22-21+,27-23+,28-24+,41-33+,42-34+,47-25+,48-26+,49-29+,50-30+,51-31+,52-32+/t63-,64-,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 1365.70 g/mol, XLogP of 13.64, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-2,2-dimethyl-6-methylidene-3-[(E)-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102050761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).