(4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C63H98O31 — CID 162879770

About (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

(4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 162879770) has the molecular formula C63H98O31 and a molecular weight of 1351.45 g/mol. Its IUPAC name is (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 162879770
• Molecular Formula: C63H98O31
• Molecular Weight: 1351.45 g/mol
• Exact Mass: 1350.61
• IUPAC Name: (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC(=O)[C@@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@]5(C)CC(O)C(O[C@@H]6OC(CO)C(O)C(O)C6O[C@@H]6OC(CO)C(O)C(O)C6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(CO)CC3)C(O[C@@H]2OC(C)C(O[C@@H]3OCC(O)C(O)C3O)C(O)C2O)C1OC(C)=O
• InChI: InChI=1S/C63H98O31/c1-24-45(90-51-42(77)36(71)31(70)22-83-51)41(76)44(79)52(84-24)92-49-48(87-27(4)68)46(86-26(3)67)25(2)85-55(49)94-57(82)62-15-14-58(5,6)18-29(62)28-10-11-34-59(7)19-30(69)50(61(9,56(80)81)35(59)12-13-60(34,8)63(28,23-66)17-16-62)93-54-47(40(75)38(73)33(21-65)89-54)91-53-43(78)39(74)37(72)32(20-64)88-53/h10,24-25,29-55,64-66,69-79H,11-23H2,1-9H3,(H,80,81)/t24?,25?,29-,30?,31?,32?,33?,34+,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,53-,54-,55?,59-,60-,61-,62+,63+/m0/s1
• InChIKey: XETUTQKAGGSZGX-DGLGWIALSA-N
• XLogP: -3.37
• TPSA: 482.49 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.45
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 162879770) is (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC(=O)OC1C(C)OC(OC(=O)[C@@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@]5(C)CC(O)C(O[C@@H]6OC(CO)C(O)C(O)C6O[C@@H]6OC(CO)C(O)C(O)C6O)[C@@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(CO)CC3)C(O[C@@H]2OC(C)C(O[C@@H]3OCC(O)C(O)C3O)C(O)C2O)C1OC(C)=O.

What is the InChIKey of (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is XETUTQKAGGSZGX-DGLGWIALSA-N. The full InChI is InChI=1S/C63H98O31/c1-24-45(90-51-42(77)36(71)31(70)22-83-51)41(76)44(79)52(84-24)92-49-48(87-27(4)68)46(86-26(3)67)25(2)85-55(49)94-57(82)62-15-14-58(5,6)18-29(62)28-10-11-34-59(7)19-30(69)50(61(9,56(80)81)35(59)12-13-60(34,8)63(28,23-66)17-16-62)93-54-47(40(75)38(73)33(21-65)89-54)91-53-43(78)39(74)37(72)32(20-64)88-53/h10,24-25,29-55,64-66,69-79H,11-23H2,1-9H3,(H,80,81)/t24?,25?,29-,30?,31?,32?,33?,34+,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,53-,54-,55?,59-,60-,61-,62+,63+/m0/s1.

What are the key properties of (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

(4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1351.45 g/mol, XLogP of -3.37, 16 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 162879770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).