(3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C83H130O46 — CID 130279069

About (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 130279069) has the molecular formula C83H130O46 and a molecular weight of 1863.91 g/mol. Its IUPAC name is (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 130279069
• Molecular Formula: C83H130O46
• Molecular Weight: 1863.91 g/mol
• Exact Mass: 1862.78
• IUPAC Name: (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1C(C)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)C(O[C@@H]7OC[C@@H](O)C(O)C7O)C6O[C@@H]6OC(CO)[C@H](O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O[C@@H]4OCC(O)(CO)C4O)C3O)C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C2O)C1O[C@@H]1OC(C)[C@H](O)C(O)C1O
• InChI: InChI=1S/C83H130O46/c1-28-42(92)46(96)50(100)69(114-28)126-62-57(117-31(4)88)30(3)116-73(64(62)128-72-55(105)60(124-70-51(101)47(97)44(94)36(21-84)118-70)56(29(2)115-72)121-68-54(104)58(35(90)24-112-68)122-75-65(106)82(110,26-87)27-113-75)129-76(109)83-18-17-77(5,6)19-33(83)32-11-12-39-78(7)15-14-41(79(8,25-86)38(78)13-16-80(39,9)81(32,10)20-40(83)91)120-74-63(127-71-52(102)48(98)45(95)37(22-85)119-71)59(53(103)61(125-74)66(107)108)123-67-49(99)43(93)34(89)23-111-67/h11,25,28-30,33-65,67-75,84-85,87,89-106,110H,12-24,26-27H2,1-10H3,(H,107,108)/t28?,29?,30?,33?,34-,35-,36?,37?,38?,39?,40?,41+,42+,43?,44-,45+,46?,47?,48?,49?,50?,51?,52?,53+,54?,55?,56+,57+,58?,59?,60?,61?,62?,63?,64?,65?,67+,68+,69+,70+,71+,72+,73+,74-,75+,78?,79?,80?,81?,82?,83-/m1/s1
• InChIKey: DBEIJLFTXFMFLV-PEZOUVSXSA-N
• XLogP: -9.10
• TPSA: 708.94 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.91
LogP ≤ 5	-9.10
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 130279069) is (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)O[C@H]1C(C)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)C(O[C@@H]7OC[C@@H](O)C(O)C7O)C6O[C@@H]6OC(CO)[C@H](O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O[C@@H]4OCC(O)(CO)C4O)C3O)C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)C2O)C1O[C@@H]1OC(C)[C@H](O)C(O)C1O.

What is the InChIKey of (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is DBEIJLFTXFMFLV-PEZOUVSXSA-N. The full InChI is InChI=1S/C83H130O46/c1-28-42(92)46(96)50(100)69(114-28)126-62-57(117-31(4)88)30(3)116-73(64(62)128-72-55(105)60(124-70-51(101)47(97)44(94)36(21-84)118-70)56(29(2)115-72)121-68-54(104)58(35(90)24-112-68)122-75-65(106)82(110,26-87)27-113-75)129-76(109)83-18-17-77(5,6)19-33(83)32-11-12-39-78(7)15-14-41(79(8,25-86)38(78)13-16-80(39,9)81(32,10)20-40(83)91)120-74-63(127-71-52(102)48(98)45(95)37(22-85)119-71)59(53(103)61(125-74)66(107)108)123-67-49(99)43(93)34(89)23-111-67/h11,25,28-30,33-65,67-75,84-85,87,89-106,110H,12-24,26-27H2,1-10H3,(H,107,108)/t28?,29?,30?,33?,34-,35-,36?,37?,38?,39?,40?,41+,42+,43?,44-,45+,46?,47?,48?,49?,50?,51?,52?,53+,54?,55?,56+,57+,58?,59?,60?,61?,62?,63?,64?,65?,67+,68+,69+,70+,71+,72+,73+,74-,75+,78?,79?,80?,81?,82?,83-/m1/s1.

What are the key properties of (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1863.91 g/mol, XLogP of -9.10, 24 rotatable bonds, 23 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[[(3S,8aR)-8a-[(2S,5S)-5-acetyloxy-3-[(2S,5S)-5-[(2S,5R)-4-[(2S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 130279069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).