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

C57H88O22 — CID 121275567

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

(6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid (PubChem CID 121275567) has the molecular formula C57H88O22 and a molecular weight of 1125.31 g/mol. Its IUPAC name is (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid
• PubChem CID: 121275567
• Molecular Formula: C57H88O22
• Molecular Weight: 1125.31 g/mol
• Exact Mass: 1124.58
• IUPAC Name: (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-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(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)C(COC6O[C@@H](CO)[C@@H](O)C6O)OC5O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C57H88O22/c1-12-26(3)46(69)77-43-44(78-47(70)27(4)13-2)57(25-60)29(20-52(43,5)6)28-14-15-34-54(9)18-17-36(53(7,8)33(54)16-19-55(34,10)56(28,11)21-35(57)61)75-51-50(79-49-41(66)39(64)37(62)30(22-58)73-49)74-32(42(76-51)45(67)68)24-71-48-40(65)38(63)31(23-59)72-48/h12-14,29-44,48-51,58-66H,15-25H2,1-11H3,(H,67,68)/b26-12-,27-13-/t29?,30?,31-,32?,33?,34?,35+,36-,37-,38+,39?,40?,41-,42?,43-,44-,48?,49-,50?,51+,54-,55+,56+,57-/m0/s1
• InChIKey: PGPPQXSGWMLBQQ-XEEQOJLUSA-N
• XLogP: 1.91
• TPSA: 336.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.31
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid?

The IUPAC name of (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid (CID 121275567) is (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid.

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

The canonical SMILES for (6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-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(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)C(COC6O[C@@H](CO)[C@@H](O)C6O)OC5O[C@@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

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

The InChIKey is PGPPQXSGWMLBQQ-XEEQOJLUSA-N. The full InChI is InChI=1S/C57H88O22/c1-12-26(3)46(69)77-43-44(78-47(70)27(4)13-2)57(25-60)29(20-52(43,5)6)28-14-15-34-54(9)18-17-36(53(7,8)33(54)16-19-55(34,10)56(28,11)21-35(57)61)75-51-50(79-49-41(66)39(64)37(62)30(22-58)73-49)74-32(42(76-51)45(67)68)24-71-48-40(65)38(63)31(23-59)72-48/h12-14,29-44,48-51,58-66H,15-25H2,1-11H3,(H,67,68)/b26-12-,27-13-/t29?,30?,31-,32?,33?,34?,35+,36-,37-,38+,39?,40?,41-,42?,43-,44-,48?,49-,50?,51+,54-,55+,56+,57-/m0/s1.

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

(6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid has a molecular weight of 1125.31 g/mol, XLogP of 1.91, 15 rotatable bonds, 10 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,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[[(4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 121275567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).