(6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid

C58H90O22 — CID 53340032

About (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid

(6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 53340032) has the molecular formula C58H90O22 and a molecular weight of 1139.34 g/mol. Its IUPAC name is (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 53340032
• Molecular Formula: C58H90O22
• Molecular Weight: 1139.34 g/mol
• Exact Mass: 1138.59
• IUPAC Name: (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)[C@H](O)C8O)C7O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C
• InChI: InChI=1S/C58H90O22/c1-13-25(3)48(71)79-45-46(80-49(72)26(4)14-2)58(24-60)29(21-53(45,6)7)28-15-16-32-55(10)19-18-34(54(8,9)31(55)17-20-56(32,11)57(28,12)22-33(58)61)75-52-41(68)43(39(66)44(78-52)47(69)70)77-51-40(67)42(35(62)27(5)73-51)76-50-38(65)37(64)36(63)30(23-59)74-50/h13-15,27,29-46,50-52,59-68H,16-24H2,1-12H3,(H,69,70)/b25-13+,26-14+/t27?,29-,30?,31?,32?,33+,34-,35?,36?,37-,38?,39?,40?,41?,42?,43?,44?,45-,46-,50?,51?,52+,55-,56+,57+,58-/m0/s1
• InChIKey: PRSQLFQWISSCNE-FFDCKAORSA-N
• XLogP: 1.68
• TPSA: 347.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.34
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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 (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid (CID 53340032) is (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid is C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)C(O)C(OC7OC(C)C(O)C(OC8OC(CO)C(O)[C@H](O)C8O)C7O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C.

What is the InChIKey of (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is PRSQLFQWISSCNE-FFDCKAORSA-N. The full InChI is InChI=1S/C58H90O22/c1-13-25(3)48(71)79-45-46(80-49(72)26(4)14-2)58(24-60)29(21-53(45,6)7)28-15-16-32-55(10)19-18-34(54(8,9)31(55)17-20-56(32,11)57(28,12)22-33(58)61)75-52-41(68)43(39(66)44(78-52)47(69)70)77-51-40(67)42(35(62)27(5)73-51)76-50-38(65)37(64)36(63)30(23-59)74-50/h13-15,27,29-46,50-52,59-68H,16-24H2,1-12H3,(H,69,70)/b25-13+,26-14+/t27?,29-,30?,31?,32?,33+,34-,35?,36?,37-,38?,39?,40?,41?,42?,43?,44?,45-,46-,50?,51?,52+,55-,56+,57+,58-/m0/s1.

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

(6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1139.34 g/mol, XLogP of 1.68, 13 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,5-dihydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 53340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).