(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

C70H104O32 — CID 163053954

About (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

(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 (PubChem CID 163053954) has the molecular formula C70H104O32 and a molecular weight of 1457.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163053954
• Molecular Formula: C70H104O32
• Molecular Weight: 1457.57 g/mol
• Exact Mass: 1456.65
• IUPAC Name: (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
• SMILES: COc1cc(C=CC(=O)O[C@H]2[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]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(C(=O)O)[C@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@H]2C)cc(OC)c1OC
• InChI: InChI=1S/C70H104O32/c1-30-50(97-42(76)14-11-32-21-37(89-8)52(91-10)38(22-32)90-9)48(82)54(100-59-49(83)53(99-61-55(84)70(88,28-73)29-93-61)51(31(2)94-59)98-57-46(80)43(77)36(75)26-92-57)60(95-30)102-63(87)68-18-17-64(3,4)23-34(68)33-12-13-40-65(5)24-35(74)56(101-58-47(81)45(79)44(78)39(25-71)96-58)67(7,62(85)86)41(65)15-16-66(40,6)69(33,27-72)20-19-68/h11-12,14,21-22,30-31,34-36,39-41,43-51,53-61,71-75,77-84,88H,13,15-20,23-29H2,1-10H3,(H,85,86)/t30-,31+,34-,35-,36+,39+,40-,41-,43-,44-,45-,46-,47-,48+,49-,50+,51-,53-,54+,55-,56-,57-,58-,59-,60+,61-,65-,66+,67+,68-,69-,70+/m0/s1
• InChIKey: CENRZIDATJANJW-MYXXZRPVSA-N
• XLogP: -1.58
• TPSA: 483.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.57
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(C=CC(=O)O[C@H]2[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]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@](C)(C(=O)O)[C@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@H]2C)cc(OC)c1OC.

What is the InChIKey of (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?

The InChIKey is CENRZIDATJANJW-MYXXZRPVSA-N. The full InChI is InChI=1S/C70H104O32/c1-30-50(97-42(76)14-11-32-21-37(89-8)52(91-10)38(22-32)90-9)48(82)54(100-59-49(83)53(99-61-55(84)70(88,28-73)29-93-61)51(31(2)94-59)98-57-46(80)43(77)36(75)26-92-57)60(95-30)102-63(87)68-18-17-64(3,4)23-34(68)33-12-13-40-65(5)24-35(74)56(101-58-47(81)45(79)44(78)39(25-71)96-58)67(7,62(85)86)41(65)15-16-66(40,6)69(33,27-72)20-19-68/h11-12,14,21-22,30-31,34-36,39-41,43-51,53-61,71-75,77-84,88H,13,15-20,23-29H2,1-10H3,(H,85,86)/t30-,31+,34-,35-,36+,39+,40-,41-,43-,44-,45-,46-,47-,48+,49-,50+,51-,53-,54+,55-,56-,57-,58-,59-,60+,61-,65-,66+,67+,68-,69-,70+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1457.57 g/mol, XLogP of -1.58, 20 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163053954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).