methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

C72H104O31 — CID 163091580

About methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 163091580) has the molecular formula C72H104O31 and a molecular weight of 1465.59 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 163091580
• Molecular Formula: C72H104O31
• Molecular Weight: 1465.59 g/mol
• Exact Mass: 1464.66
• IUPAC Name: methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@@H](OC(=O)/C=C/c7ccc(OC)cc7)[C@H](OC(C)=O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@@]2(C)C=O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C72H104O31/c1-31-45(79)48(82)51(85)62(93-31)102-59-57(95-33(3)75)54(98-44(78)19-14-34-12-15-35(90-10)16-13-34)32(2)94-64(59)103-66(89)72-25-24-67(4,5)26-37(72)36-17-18-41-68(6)22-21-43(69(7,30-74)40(68)20-23-70(41,8)71(36,9)27-42(72)77)97-65-58(101-63-52(86)49(83)47(81)39(28-73)96-63)55(53(87)56(100-65)60(88)91-11)99-61-50(84)46(80)38(76)29-92-61/h12-17,19,30-32,37-43,45-59,61-65,73,76-77,79-87H,18,20-29H2,1-11H3/b19-14+/t31-,32+,37-,38+,39-,40+,41+,42+,43-,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+,55-,56+,57-,58+,59+,61-,62+,63-,64-,65-,68-,69+,70+,71+,72+/m0/s1
• InChIKey: BSBLUWUARJWRAR-DHULRCQISA-N
• XLogP: -0.34
• TPSA: 457.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.59
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate (CID 163091580) is methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](C)[C@@H](OC(=O)/C=C/c7ccc(OC)cc7)[C@H](OC(C)=O)[C@H]6O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3[C@@]2(C)C=O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is BSBLUWUARJWRAR-DHULRCQISA-N. The full InChI is InChI=1S/C72H104O31/c1-31-45(79)48(82)51(85)62(93-31)102-59-57(95-33(3)75)54(98-44(78)19-14-34-12-15-35(90-10)16-13-34)32(2)94-64(59)103-66(89)72-25-24-67(4,5)26-37(72)36-17-18-41-68(6)22-21-43(69(7,30-74)40(68)20-23-70(41,8)71(36,9)27-42(72)77)97-65-58(101-63-52(86)49(83)47(81)39(28-73)96-63)55(53(87)56(100-65)60(88)91-11)99-61-50(84)46(80)38(76)29-92-61/h12-17,19,30-32,37-43,45-59,61-65,73,76-77,79-87H,18,20-29H2,1-11H3/b19-14+/t31-,32+,37-,38+,39-,40+,41+,42+,43-,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+,55-,56+,57-,58+,59+,61-,62+,63-,64-,65-,68-,69+,70+,71+,72+/m0/s1.

What are the key properties of methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1465.59 g/mol, XLogP of -0.34, 18 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163091580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).