[(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

C56H88O27 — CID 162971482

About [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

[(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate (PubChem CID 162971482) has the molecular formula C56H88O27 and a molecular weight of 1193.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
• PubChem CID: 162971482
• Molecular Formula: C56H88O27
• Molecular Weight: 1193.29 g/mol
• Exact Mass: 1192.55
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=O)/C(C)=C(\C)C[C@H](OC(C)=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21+/t23-,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,51+,52-,53-,54-,55+,56-/m1/s1
• InChIKey: VGFQIQCRTFAIEC-PJKLBTNJSA-N
• XLogP: -3.42
• TPSA: 426.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.29
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate (CID 162971482) is [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate is CC(=O)OC[C@@H]1O[C@H](OC(=O)/C(C)=C(\C)C[C@H](OC(C)=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate?

The InChIKey is VGFQIQCRTFAIEC-PJKLBTNJSA-N. The full InChI is InChI=1S/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21+/t23-,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,51+,52-,53-,54-,55+,56-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate?

[(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate has a molecular weight of 1193.29 g/mol, XLogP of -3.42, 18 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (E,5S,6R)-5-acetyloxy-6-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate is sourced from PubChem (CID 162971482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).