methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C63H100O23 — CID 163030330

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 163030330) has the molecular formula C63H100O23 and a molecular weight of 1225.47 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 163030330
• Molecular Formula: C63H100O23
• Molecular Weight: 1225.47 g/mol
• Exact Mass: 1224.67
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: CC[C@H](C)C(=O)O[C@H]1[C@H](OC(=O)/C=C(/C)CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)OC)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO
• InChI: InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3/b30-24-/t31-,33-,34+,35-,36+,37+,38-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1
• InChIKey: UIXOAAHDLBYLIC-FPLZOXLBSA-N
• XLogP: 2.16
• TPSA: 356.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.47
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 163030330) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is CC[C@H](C)C(=O)O[C@H]1[C@H](OC(=O)/C=C(/C)CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)OC)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is UIXOAAHDLBYLIC-FPLZOXLBSA-N. The full InChI is InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3/b30-24-/t31-,33-,34+,35-,36+,37+,38-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1225.47 g/mol, XLogP of 2.16, 18 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163030330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).