methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate

C44H61Cl3O13 — CID 11766267

About methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate (PubChem CID 11766267) has the molecular formula C44H61Cl3O13 and a molecular weight of 904.32 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate
• PubChem CID: 11766267
• Molecular Formula: C44H61Cl3O13
• Molecular Weight: 904.32 g/mol
• Exact Mass: 902.32
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4C(=O)C=C5[C@H]6C[C@@](C)(C(=O)OC)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C44H61Cl3O13/c1-22(48)56-29-30(57-23(2)49)32(60-37(53)44(45,46)47)35(59-31(29)34(51)54-10)58-28-13-14-41(7)27(38(28,3)4)12-15-43(9)33(41)26(50)20-24-25-21-40(6,36(52)55-11)17-16-39(25,5)18-19-42(24,43)8/h20,25,27-33,35H,12-19,21H2,1-11H3/t25-,27+,28+,29+,30+,31+,32-,33-,35+,39-,40+,41+,42-,43-/m1/s1
• InChIKey: FCHTXFYATUKHLL-GFVJYEJDSA-N
• XLogP: 7.57
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.32
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate (CID 11766267) is methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4C(=O)C=C5[C@H]6C[C@@](C)(C(=O)OC)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate?

The InChIKey is FCHTXFYATUKHLL-GFVJYEJDSA-N. The full InChI is InChI=1S/C44H61Cl3O13/c1-22(48)56-29-30(57-23(2)49)32(60-37(53)44(45,46)47)35(59-31(29)34(51)54-10)58-28-13-14-41(7)27(38(28,3)4)12-15-43(9)33(41)26(50)20-24-25-21-40(6,36(52)55-11)17-16-39(25,5)18-19-42(24,43)8/h20,25,27-33,35H,12-19,21H2,1-11H3/t25-,27+,28+,29+,30+,31+,32-,33-,35+,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate has a molecular weight of 904.32 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate is sourced from PubChem (CID 11766267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).