[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate

C55H88O22 — CID 71730845

About [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 71730845) has the molecular formula C55H88O22 and a molecular weight of 1101.29 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 71730845
• Molecular Formula: C55H88O22
• Molecular Weight: 1101.29 g/mol
• Exact Mass: 1100.58
• IUPAC Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C55H88O22/c1-11-24(2)46(69)77-44-45(70-25(3)60)55(23-59)27(18-50(44,4)5)26-12-13-32-52(8)16-15-34(51(6,7)31(52)14-17-53(32,9)54(26,10)19-33(55)61)74-49-43(76-48-40(67)38(65)36(63)29(21-57)72-48)41(68)42(30(22-58)73-49)75-47-39(66)37(64)35(62)28(20-56)71-47/h11-12,27-45,47-49,56-59,61-68H,13-23H2,1-10H3/b24-11+/t27?,28-,29-,30-,31?,32?,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44+,45+,47+,48+,49+,52+,53-,54-,55+/m1/s1
• InChIKey: FCROCCFBBIOQHM-FRVVFXHCSA-N
• XLogP: -0.39
• TPSA: 350.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.29
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate (CID 71730845) is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

The InChIKey is FCROCCFBBIOQHM-FRVVFXHCSA-N. The full InChI is InChI=1S/C55H88O22/c1-11-24(2)46(69)77-44-45(70-25(3)60)55(23-59)27(18-50(44,4)5)26-12-13-32-52(8)16-15-34(51(6,7)31(52)14-17-53(32,9)54(26,10)19-33(55)61)74-49-43(76-48-40(67)38(65)36(63)29(21-57)72-48)41(68)42(30(22-58)73-49)75-47-39(66)37(64)35(62)28(20-56)71-47/h11-12,27-45,47-49,56-59,61-68H,13-23H2,1-10H3/b24-11+/t27?,28-,29-,30-,31?,32?,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44+,45+,47+,48+,49+,52+,53-,54-,55+/m1/s1.

What are the key properties of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate?

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1101.29 g/mol, XLogP of -0.39, 13 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 71730845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).