[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate

C53H84O21 — CID 46209501

About [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate

[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 46209501) has the molecular formula C53H84O21 and a molecular weight of 1057.23 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 46209501
• Molecular Formula: C53H84O21
• Molecular Weight: 1057.23 g/mol
• Exact Mass: 1056.55
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H](O)[C@H](O)[C@]6(CO[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)C(=O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C53H84O21/c1-10-23(2)44(67)73-40-35(60)28(21-56)70-46(39(40)64)72-32-14-15-50(7)29(49(32,5)6)13-16-51(8)30(50)12-11-24-25-17-48(3,4)42(65)43(66)53(25,31(57)18-52(24,51)9)22-68-47-41(37(62)34(59)27(20-55)71-47)74-45-38(63)36(61)33(58)26(19-54)69-45/h10-11,25-30,32-43,45-47,54-56,58-66H,12-22H2,1-9H3/b23-10-/t25-,26-,27-,28+,29-,30+,32-,33-,34-,35+,36-,37-,38-,39+,40-,41-,42-,43-,45+,46-,47-,50-,51+,52+,53-/m0/s1
• InChIKey: PSUQTUMPRMZGAA-GEXDWAOWSA-N
• XLogP: -0.75
• TPSA: 341.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.23
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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 [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate (CID 46209501) is [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H](O)[C@H](O)[C@]6(CO[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)C(=O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is PSUQTUMPRMZGAA-GEXDWAOWSA-N. The full InChI is InChI=1S/C53H84O21/c1-10-23(2)44(67)73-40-35(60)28(21-56)70-46(39(40)64)72-32-14-15-50(7)29(49(32,5)6)13-16-51(8)30(50)12-11-24-25-17-48(3,4)42(65)43(66)53(25,31(57)18-52(24,51)9)22-68-47-41(37(62)34(59)27(20-55)71-47)74-45-38(63)36(61)33(58)26(19-54)69-45/h10-11,25-30,32-43,45-47,54-56,58-66H,12-22H2,1-9H3/b23-10-/t25-,26-,27-,28+,29-,30+,32-,33-,34-,35+,36-,37-,38-,39+,40-,41-,42-,43-,45+,46-,47-,50-,51+,52+,53-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate?

[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 1057.23 g/mol, XLogP of -0.75, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,9R,10R,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 46209501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).