[(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate

C66H104O26 — CID 71712937

About [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate

[(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 71712937) has the molecular formula C66H104O26 and a molecular weight of 1313.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 71712937
• Molecular Formula: C66H104O26
• Molecular Weight: 1313.53 g/mol
• Exact Mass: 1312.68
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@]3(CO)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@H](C)[C@@H]1OC(=O)/C(C)=C/C
• InChI: InChI=1S/C66H104O26/c1-15-28(3)55(80)88-49-31(6)83-59(48(79)51(49)89-56(81)29(4)16-2)92-53-54(84-32(7)70)66(27-69)34(23-61(53,8)9)33-17-18-38-63(12)21-20-40(62(10,11)37(63)19-22-64(38,13)65(33,14)24-39(66)71)87-60-52(91-58-47(78)45(76)42(73)35(25-67)85-58)50(43(74)36(26-68)86-60)90-57-46(77)44(75)41(72)30(5)82-57/h15-17,30-31,34-54,57-60,67-69,71-79H,18-27H2,1-14H3/b28-15+,29-16-/t30-,31+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43+,44+,45-,46+,47+,48+,49-,50-,51+,52+,53-,54-,57-,58-,59-,60-,63-,64+,65+,66-/m0/s1
• InChIKey: GJLOEUXZJOGMOD-FCHAREANSA-N
• XLogP: 1.01
• TPSA: 395.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.53
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate (CID 71712937) is [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@]3(CO)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@H](C)[C@@H]1OC(=O)/C(C)=C/C.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate?

The InChIKey is GJLOEUXZJOGMOD-FCHAREANSA-N. The full InChI is InChI=1S/C66H104O26/c1-15-28(3)55(80)88-49-31(6)83-59(48(79)51(49)89-56(81)29(4)16-2)92-53-54(84-32(7)70)66(27-69)34(23-61(53,8)9)33-17-18-38-63(12)21-20-40(62(10,11)37(63)19-22-64(38,13)65(33,14)24-39(66)71)87-60-52(91-58-47(78)45(76)42(73)35(25-67)85-58)50(43(74)36(26-68)86-60)90-57-46(77)44(75)41(72)30(5)82-57/h15-17,30-31,34-54,57-60,67-69,71-79H,18-27H2,1-14H3/b28-15+,29-16-/t30-,31+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43+,44+,45-,46+,47+,48+,49-,50-,51+,52+,53-,54-,57-,58-,59-,60-,63-,64+,65+,66-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate?

[(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1313.53 g/mol, XLogP of 1.01, 16 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]oxy]-5-hydroxy-2-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 71712937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).