(3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C56H88O23 — CID 88999657

About (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 88999657) has the molecular formula C56H88O23 and a molecular weight of 1129.30 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 88999657
• Molecular Formula: C56H88O23
• Molecular Weight: 1129.30 g/mol
• Exact Mass: 1128.57
• IUPAC Name: (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• 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]5OC(C(=O)O)[C@@H](O[C@@H]6CC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C5O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C56H88O23/c1-10-24(2)48(72)79-45-46(73-25(3)61)56(23-60)28(18-51(45,4)5)27-11-12-32-52(6)15-14-34(53(7,22-59)31(52)13-16-54(32,8)55(27,9)19-33(56)62)76-50-43(77-49-40(68)39(67)37(65)30(21-58)75-49)41(69)42(44(78-50)47(70)71)74-29-17-26(20-57)35(63)38(66)36(29)64/h10-11,26,28-46,49-50,57-60,62-69H,12-23H2,1-9H3,(H,70,71)/b24-10-/t26?,28?,29-,30?,31?,32?,33-,34+,35-,36?,37-,38-,39-,40?,41-,42+,43?,44?,45+,46+,49+,50-,52+,53-,54-,55-,56+/m1/s1
• InChIKey: JCYYKPAJARJCSR-BYDQQISHSA-N
• XLogP: -0.66
• TPSA: 378.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.30
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	13
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 (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 88999657) is (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 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]5OC(C(=O)O)[C@@H](O[C@@H]6CC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C5O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is JCYYKPAJARJCSR-BYDQQISHSA-N. The full InChI is InChI=1S/C56H88O23/c1-10-24(2)48(72)79-45-46(73-25(3)61)56(23-60)28(18-51(45,4)5)27-11-12-32-52(6)15-14-34(53(7,22-59)31(52)13-16-54(32,8)55(27,9)19-33(56)62)76-50-43(77-49-40(68)39(67)37(65)30(21-58)75-49)41(69)42(44(78-50)47(70)71)74-29-17-26(20-57)35(63)38(66)36(29)64/h10-11,26,28-46,49-50,57-60,62-69H,12-23H2,1-9H3,(H,70,71)/b24-10-/t26?,28?,29-,30?,31?,32?,33-,34+,35-,36?,37-,38-,39-,40?,41-,42+,43?,44?,45+,46+,49+,50-,52+,53-,54-,55-,56+/m1/s1.

What are the key properties of (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1129.30 g/mol, XLogP of -0.66, 14 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(1R,3R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 88999657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).