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

C58H94O25 — CID 177427714

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

[[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate (PubChem CID 177427714) has the molecular formula C58H94O25 and a molecular weight of 1191.36 g/mol. Its IUPAC name is [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate
• PubChem CID: 177427714
• Molecular Formula: C58H94O25
• Molecular Weight: 1191.36 g/mol
• Exact Mass: 1190.61
• IUPAC Name: [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)OC(O)[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]21C
• InChI: InChI=1S/C58H94O25/c1-9-25(2)47(73)83-52(74)57(8)33-12-15-55(6)32(11-10-26-27-18-53(3,4)16-17-58(27,24-62)34(64)19-56(26,55)7)54(33,5)14-13-35(57)79-51-46(82-49-43(72)41(70)38(67)30(21-60)77-49)44(39(68)31(22-61)78-51)80-50-45(36(65)28(63)23-75-50)81-48-42(71)40(69)37(66)29(20-59)76-48/h9-10,27-46,48-52,59-72,74H,11-24H2,1-8H3/b25-9-/t27-,28-,29?,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42?,43+,44-,45+,46+,48-,49-,50?,51-,52?,54+,55+,56+,57-,58+/m0/s1
• InChIKey: ZAWRIFLAQQJXAY-MCVRHKTCSA-N
• XLogP: -2.14
• TPSA: 403.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.36
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate (CID 177427714) is [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate.

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

The canonical SMILES for [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(O)[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC3OC[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]21C.

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

The InChIKey is ZAWRIFLAQQJXAY-MCVRHKTCSA-N. The full InChI is InChI=1S/C58H94O25/c1-9-25(2)47(73)83-52(74)57(8)33-12-15-55(6)32(11-10-26-27-18-53(3,4)16-17-58(27,24-62)34(64)19-56(26,55)7)54(33,5)14-13-35(57)79-51-46(82-49-43(72)41(70)38(67)30(21-60)77-49)44(39(68)31(22-61)78-51)80-50-45(36(65)28(63)23-75-50)81-48-42(71)40(69)37(66)29(20-59)76-48/h9-10,27-46,48-52,59-72,74H,11-24H2,1-8H3/b25-9-/t27-,28-,29?,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42?,43+,44-,45+,46+,48-,49-,50?,51-,52?,54+,55+,56+,57-,58+/m0/s1.

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

[[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate has a molecular weight of 1191.36 g/mol, XLogP of -2.14, 15 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-4-[(3R,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-hydroxymethyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 177427714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).