6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C84H132O45 — CID 176786553

About 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 176786553) has the molecular formula C84H132O45 and a molecular weight of 1861.93 g/mol. Its IUPAC name is 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 176786553
• Molecular Formula: C84H132O45
• Molecular Weight: 1861.93 g/mol
• Exact Mass: 1860.80
• IUPAC Name: 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(C)C(O)C(O)C1C
• InChI: InChI=1S/C84H132O45/c1-28-44(93)45(94)29(2)114-69(28)126-65-60(117-32(5)88)31(4)116-76(67(65)128-75-58(107)63(124-73-54(103)50(99)48(97)38(22-85)118-73)59(30(3)115-75)121-72-57(106)61(37(91)26-113-72)122-70-52(101)46(95)35(89)24-111-70)129-78(110)84-19-18-79(6,7)20-34(84)33-12-13-41-80(8)16-15-43(81(9,27-87)40(80)14-17-82(41,10)83(33,11)21-42(84)92)120-77-66(127-74-55(104)51(100)49(98)39(23-86)119-74)62(56(105)64(125-77)68(108)109)123-71-53(102)47(96)36(90)25-112-71/h12,27-31,34-67,69-77,85-86,89-107H,13-26H2,1-11H3,(H,108,109)/t28?,29?,30?,31?,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?,66?,67?,69?,70?,71?,72?,73?,74?,75?,76?,77?,80+,81+,82-,83-,84-/m1/s1
• InChIKey: XESFSHGVSSGMEX-CTGJDTJYSA-N
• XLogP: -7.83
• TPSA: 688.71 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 44
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.93
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	44

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 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 176786553) is 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC(=O)OC1C(C)OC(OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(C)C(O)C(O)C1C.

What is the InChIKey of 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is XESFSHGVSSGMEX-CTGJDTJYSA-N. The full InChI is InChI=1S/C84H132O45/c1-28-44(93)45(94)29(2)114-69(28)126-65-60(117-32(5)88)31(4)116-76(67(65)128-75-58(107)63(124-73-54(103)50(99)48(97)38(22-85)118-73)59(30(3)115-75)121-72-57(106)61(37(91)26-113-72)122-70-52(101)46(95)35(89)24-111-70)129-78(110)84-19-18-79(6,7)20-34(84)33-12-13-41-80(8)16-15-43(81(9,27-87)40(80)14-17-82(41,10)83(33,11)21-42(84)92)120-77-66(127-74-55(104)51(100)49(98)39(23-86)119-74)62(56(105)64(125-77)68(108)109)123-71-53(102)47(96)36(90)25-112-71/h12,27-31,34-67,69-77,85-86,89-107H,13-26H2,1-11H3,(H,108,109)/t28?,29?,30?,31?,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?,66?,67?,69?,70?,71?,72?,73?,74?,75?,76?,77?,80+,81+,82-,83-,84-/m1/s1.

What are the key properties of 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 1861.93 g/mol, XLogP of -7.83, 23 rotatable bonds, 22 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[5-acetyloxy-4-(4,5-dihydroxy-3,6-dimethyloxan-2-yl)oxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 176786553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).