[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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

C101H160O48 — CID 163035704

IUPAC[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)O[C@@H]1C(O)[C@H](O)[C@@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2C[C@@]3(C(=O)O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](CC2(C)C)C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@]2(C)C[C@@H]3O)O[C@H]1C)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C101H160O48/c1-17-96(12,148-89-74(124)65(115)58(108)42(5)133-89)28-20-22-41(4)83(128)142-77-43(6)135-90(75(125)69(77)119)149-97(13,18-2)27-19-21-40(3)82(127)140-57-33-101(93(129)147-92-81(68(118)62(112)50(35-103)138-92)146-88-76(126)79(144-87-73(123)66(116)61(111)49(34-102)136-87)78(44(7)134-88)143-86-71(121)63(113)51(36-104)137-86)46(31-94(57,8)9)45-23-24-54-98(14)29-26-56(95(10,11)53(98)25-30-99(54,15)100(45,16)32-55(101)107)141-85-72(122)67(117)64(114)52(139-85)39-132-91-80(60(110)48(106)38-131-91)145-84-70(120)59(109)47(105)37-130-84/h17-18,21-23,42-44,46-81,84-92,102-126H,1-2,19-20,24-39H2,3-16H3/b40-21+,41-22+/t42-,43-,44-,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-,76-,77-,78-,79-,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100+,101+/m0/s1
InChIKeyXBJLKNWYYKCGKW-WYGIJUFISA-N
MW2142.34 g/mol
LogP-5.54
Rot. Bonds34

About [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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

[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 163035704) has the molecular formula C101H160O48 and a molecular weight of 2142.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 CID163035704
Molecular FormulaC101H160O48
Molecular Weight2142.34 g/mol
Exact Mass2141.01
IUPAC Name[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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
SMILESC=C[C@@](C)(CC/C=C(\C)C(=O)O[C@@H]1C(O)[C@H](O)[C@@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2C[C@@]3(C(=O)O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](CC2(C)C)C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@]2(C)C[C@@H]3O)O[C@H]1C)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C101H160O48/c1-17-96(12,148-89-74(124)65(115)58(108)42(5)133-89)28-20-22-41(4)83(128)142-77-43(6)135-90(75(125)69(77)119)149-97(13,18-2)27-19-21-40(3)82(127)140-57-33-101(93(129)147-92-81(68(118)62(112)50(35-103)138-92)146-88-76(126)79(144-87-73(123)66(116)61(111)49(34-102)136-87)78(44(7)134-88)143-86-71(121)63(113)51(36-104)137-86)46(31-94(57,8)9)45-23-24-54-98(14)29-26-56(95(10,11)53(98)25-30-99(54,15)100(45,16)32-55(101)107)141-85-72(122)67(117)64(114)52(139-85)39-132-91-80(60(110)48(106)38-131-91)145-84-70(120)59(109)47(105)37-130-84/h17-18,21-23,42-44,46-81,84-92,102-126H,1-2,19-20,24-39H2,3-16H3/b40-21+,41-22+/t42-,43-,44-,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-,76-,77-,78-,79-,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100+,101+/m0/s1
InChIKeyXBJLKNWYYKCGKW-WYGIJUFISA-N
XLogP-5.54
TPSA741.56 Ų
H-Bond Donors25
H-Bond Acceptors48
Rotatable Bonds34
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.34
LogP ≤ 5-5.54
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1048

Analyze [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 163035704) is [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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)(CC/C=C(\C)C(=O)O[C@@H]1C(O)[C@H](O)[C@@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2C[C@@]3(C(=O)O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@@H](C)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](CC2(C)C)C2=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@]2(C)C[C@@H]3O)O[C@H]1C)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 XBJLKNWYYKCGKW-WYGIJUFISA-N. The full InChI is InChI=1S/C101H160O48/c1-17-96(12,148-89-74(124)65(115)58(108)42(5)133-89)28-20-22-41(4)83(128)142-77-43(6)135-90(75(125)69(77)119)149-97(13,18-2)27-19-21-40(3)82(127)140-57-33-101(93(129)147-92-81(68(118)62(112)50(35-103)138-92)146-88-76(126)79(144-87-73(123)66(116)61(111)49(34-102)136-87)78(44(7)134-88)143-86-71(121)63(113)51(36-104)137-86)46(31-94(57,8)9)45-23-24-54-98(14)29-26-56(95(10,11)53(98)25-30-99(54,15)100(45,16)32-55(101)107)141-85-72(122)67(117)64(114)52(139-85)39-132-91-80(60(110)48(106)38-131-91)145-84-70(120)59(109)47(105)37-130-84/h17-18,21-23,42-44,46-81,84-92,102-126H,1-2,19-20,24-39H2,3-16H3/b40-21+,41-22+/t42-,43-,44-,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-,76-,77-,78-,79-,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100+,101+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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?
[(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 2142.34 g/mol, XLogP of -5.54, 34 rotatable bonds, 25 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5S,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6R)-6-[(2R,3S,4S,5R,6S)-5-[(2E,6R)-2,6-dimethyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]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 163035704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).