methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C66H90O37 — CID 154828154

About methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 154828154) has the molecular formula C66H90O37 and a molecular weight of 1475.41 g/mol. Its IUPAC name is methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 154828154
• Molecular Formula: C66H90O37
• Molecular Weight: 1475.41 g/mol
• Exact Mass: 1474.52
• IUPAC Name: methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)C(O)[C@@H]2O)OC=C(C(=O)O[C@@H]2C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]3[C@@H]2C)[C@@H]1C/C=C(/C=O)C1C(C(=O)O[C@H]2C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]3[C@H]2C)=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C=C
• InChI: InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9-/t22-,23+,25+,26+,27-,28+,29+,34-,35+,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47?,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
• InChIKey: JGFCDHIJCNLFPY-JKBIXSNYSA-N
• XLogP: -6.72
• TPSA: 556.71 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.41
LogP ≤ 5	-6.72
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	37

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 154828154) is methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)C(O)[C@@H]2O)OC=C(C(=O)O[C@@H]2C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]3[C@@H]2C)[C@@H]1C/C=C(/C=O)C1C(C(=O)O[C@H]2C[C@H]3C(C(=O)OC)=CO[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]3[C@H]2C)=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C=C.

What is the InChIKey of methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is JGFCDHIJCNLFPY-JKBIXSNYSA-N. The full InChI is InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9-/t22-,23+,25+,26+,27-,28+,29+,34-,35+,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47?,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1.

What are the key properties of methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 1475.41 g/mol, XLogP of -6.72, 24 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4aR,6R,7S,7aR)-6-[(2R,3S,4R)-4-[(E)-3-[(2R,3S)-5-[[(1R,4aR,6S,7R,7aR)-4-methoxycarbonyl-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 154828154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).