[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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

C94H148O42 — CID 10103095

About [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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

[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 10103095) has the molecular formula C94H148O42 and a molecular weight of 1950.18 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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: [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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: 10103095
• Molecular Formula: C94H148O42
• Molecular Weight: 1950.18 g/mol
• Exact Mass: 1948.94
• IUPAC Name: [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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: C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H]1OC(=O)/C(C)=C/CC[C@@](C)(O)C=C
• InChI: InChI=1S/C94H148O42/c1-16-89(11,117)26-18-20-40(3)76(114)130-73-56(100)42(5)125-85(75(73)131-77(115)41(4)21-19-27-90(12,118)17-2)124-39-51-61(105)72(134-81-67(111)63(107)70(43(6)126-81)132-80-68(112)71(49(98)37-121-80)133-78-64(108)57(101)46(95)34-119-78)69(113)83(128-51)136-86(116)94-31-30-87(7,8)32-45(94)44-22-23-53-91(13)28-25-55(88(9,10)52(91)24-29-92(53,14)93(44,15)33-54(94)99)129-82-66(110)62(106)60(104)50(127-82)38-123-84-74(59(103)48(97)36-122-84)135-79-65(109)58(102)47(96)35-120-79/h16-17,20-22,42-43,45-75,78-85,95-113,117-118H,1-2,18-19,23-39H2,3-15H3/b40-20+,41-21+/t42-,43-,45?,46+,47+,48-,49+,50+,51+,52?,53?,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,78-,79-,80-,81-,82-,83-,84-,85+,89-,90-,91-,92+,93+,94?/m0/s1
• InChIKey: GNSNWDPFQMYYKT-BPZYVYODSA-N
• XLogP: -2.73
• TPSA: 642.18 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 42
• Rotatable Bonds: 30
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.18
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 10103095) is [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H]1OC(=O)/C(C)=C/CC[C@@](C)(O)C=C.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 GNSNWDPFQMYYKT-BPZYVYODSA-N. The full InChI is InChI=1S/C94H148O42/c1-16-89(11,117)26-18-20-40(3)76(114)130-73-56(100)42(5)125-85(75(73)131-77(115)41(4)21-19-27-90(12,118)17-2)124-39-51-61(105)72(134-81-67(111)63(107)70(43(6)126-81)132-80-68(112)71(49(98)37-121-80)133-78-64(108)57(101)46(95)34-119-78)69(113)83(128-51)136-86(116)94-31-30-87(7,8)32-45(94)44-22-23-53-91(13)28-25-55(88(9,10)52(91)24-29-92(53,14)93(44,15)33-54(94)99)129-82-66(110)62(106)60(104)50(127-82)38-123-84-74(59(103)48(97)36-122-84)135-79-65(109)58(102)47(96)35-120-79/h16-17,20-22,42-43,45-75,78-85,95-113,117-118H,1-2,18-19,23-39H2,3-15H3/b40-20+,41-21+/t42-,43-,45?,46+,47+,48-,49+,50+,51+,52?,53?,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,78-,79-,80-,81-,82-,83-,84-,85+,89-,90-,91-,92+,93+,94?/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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?

[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 1950.18 g/mol, XLogP of -2.73, 30 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-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 10103095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).