8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C75H112O36 — CID 162810261

IUPAC8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCOc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)cc1
InChIInChI=1S/C75H112O36/c1-30-57(107-62-56(94)59(108-65-52(90)48(86)45(83)38(26-77)103-65)40(28-99-62)105-64-51(89)47(85)44(82)37(25-76)102-64)50(88)54(92)63(100-30)109-60-55(93)58(106-43(81)16-11-32-9-12-33(98-8)13-10-32)31(2)101-67(60)111-69(97)74-20-19-70(3,4)23-35(74)34-14-15-41-71(5)24-36(80)61(110-66-53(91)49(87)46(84)39(27-78)104-66)73(7,68(95)96)42(71)17-18-72(41,6)75(34,29-79)22-21-74/h9-14,16,30-31,35-42,44-67,76-80,82-94H,15,17-29H2,1-8H3,(H,95,96)
InChIKeyQKLJUOPTYOGIOR-UHFFFAOYSA-N
MW1589.68 g/mol
LogP-4.41
Rot. Bonds21

About 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 162810261) has the molecular formula C75H112O36 and a molecular weight of 1589.68 g/mol. Its IUPAC name is 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

Compound Name8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID162810261
Molecular FormulaC75H112O36
Molecular Weight1589.68 g/mol
Exact Mass1588.69
IUPAC Name8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILESCOc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)cc1
InChIInChI=1S/C75H112O36/c1-30-57(107-62-56(94)59(108-65-52(90)48(86)45(83)38(26-77)103-65)40(28-99-62)105-64-51(89)47(85)44(82)37(25-76)102-64)50(88)54(92)63(100-30)109-60-55(93)58(106-43(81)16-11-32-9-12-33(98-8)13-10-32)31(2)101-67(60)111-69(97)74-20-19-70(3,4)23-35(74)34-14-15-41-71(5)24-36(80)61(110-66-53(91)49(87)46(84)39(27-78)104-66)73(7,68(95)96)42(71)17-18-72(41,6)75(34,29-79)22-21-74/h9-14,16,30-31,35-42,44-67,76-80,82-94H,15,17-29H2,1-8H3,(H,95,96)
InChIKeyQKLJUOPTYOGIOR-UHFFFAOYSA-N
XLogP-4.41
TPSA564.80 Ų
H-Bond Donors19
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001589.68
LogP ≤ 5-4.41
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 162822184
(2S,3S,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 162896269
2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 163018856
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 153274534
(2S,3R,4S,6aR,6bR,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 10080269
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 102600402
(2S,3R,4R,4aS,6aR,6bR,8aS,12aS,14aS,14bS)-8a-[(2R,3R,4R,5S,6S)-3-[(2S,3S,4S,5S,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 163053954
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 102600406
(2S,3R,4S,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 101244393
(2S,3R,4S,6aR,6bR,8aS,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 11701013
(4S,4aS,6aS,6bS,8aR,12aS,14aR,14bS)-8a-[4,5-diacetyloxy-3-[(2S)-3,4-dihydroxy-6-methyl-5-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 162879770
(2S,3R,4S,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 11051536

Frequently Asked Questions

What is the IUPAC name of 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The IUPAC name of 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 162810261) is 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.
What is the SMILES notation for 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The canonical SMILES for 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is COc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)C2O)cc1.
What is the InChIKey of 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
The InChIKey is QKLJUOPTYOGIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H112O36/c1-30-57(107-62-56(94)59(108-65-52(90)48(86)45(83)38(26-77)103-65)40(28-99-62)105-64-51(89)47(85)44(82)37(25-76)102-64)50(88)54(92)63(100-30)109-60-55(93)58(106-43(81)16-11-32-9-12-33(98-8)13-10-32)31(2)101-67(60)111-69(97)74-20-19-70(3,4)23-35(74)34-14-15-41-71(5)24-36(80)61(110-66-53(91)49(87)46(84)39(27-78)104-66)73(7,68(95)96)42(71)17-18-72(41,6)75(34,29-79)22-21-74/h9-14,16,30-31,35-42,44-67,76-80,82-94H,15,17-29H2,1-8H3,(H,95,96).
What are the key properties of 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?
8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1589.68 g/mol, XLogP of -4.41, 21 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-[3-[3,4-dihydroxy-5-[3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 162810261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).