[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C63H102O29 — CID 45360145

About [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 45360145) has the molecular formula C63H102O29 and a molecular weight of 1323.48 g/mol. Its IUPAC name is [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 45360145
• Molecular Formula: C63H102O29
• Molecular Weight: 1323.48 g/mol
• Exact Mass: 1322.65
• IUPAC Name: [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C63H102O29/c1-25-49(90-53-45(76)39(70)32(24-84-53)87-52-44(75)37(68)29(66)22-82-52)41(72)47(78)54(85-25)89-35-12-13-60(6)33(59(35,4)5)11-14-62(8)34(60)10-9-26-27-19-58(2,3)15-17-63(27,18-16-61(26,62)7)57(80)92-56-48(79)42(73)50(30(20-64)86-56)91-55-46(77)40(71)38(69)31(88-55)23-83-51-43(74)36(67)28(65)21-81-51/h9,25,27-56,64-79H,10-24H2,1-8H3/t25?,27?,28?,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?,56?,60-,61+,62+,63-/m0/s1
• InChIKey: DUPDAJGZMLLYNK-KJPOGGLGSA-N
• XLogP: -3.44
• TPSA: 451.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.48
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 45360145) is [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is DUPDAJGZMLLYNK-KJPOGGLGSA-N. The full InChI is InChI=1S/C63H102O29/c1-25-49(90-53-45(76)39(70)32(24-84-53)87-52-44(75)37(68)29(66)22-82-52)41(72)47(78)54(85-25)89-35-12-13-60(6)33(59(35,4)5)11-14-62(8)34(60)10-9-26-27-19-58(2,3)15-17-63(27,18-16-61(26,62)7)57(80)92-56-48(79)42(73)50(30(20-64)86-56)91-55-46(77)40(71)38(69)31(88-55)23-83-51-43(74)36(67)28(65)21-81-51/h9,25,27-56,64-79H,10-24H2,1-8H3/t25?,27?,28?,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?,56?,60-,61+,62+,63-/m0/s1.

What are the key properties of [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1323.48 g/mol, XLogP of -3.44, 14 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 45360145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).