(2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid

C46H68N2O16 — CID 5274670

About (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid

(2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid (PubChem CID 5274670) has the molecular formula C46H68N2O16 and a molecular weight of 905.05 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 5274670
• Molecular Formula: C46H68N2O16
• Molecular Weight: 905.05 g/mol
• Exact Mass: 904.46
• IUPAC Name: (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
• SMILES: CC1(C)C(OC2O[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C46H68N2O16/c1-41(2)27-12-15-46(7)35(44(27,5)14-13-28(41)63-39-33(56)31(54)32(55)34(64-39)36(57)47-24(37(58)59)8-10-29(50)51)26(49)20-22-23-21-43(4,17-16-42(23,3)18-19-45(22,46)6)40(62)48-25(38(60)61)9-11-30(52)53/h20,23-25,27-28,31-35,39,54-56H,8-19,21H2,1-7H3,(H,47,57)(H,48,62)(H,50,51)(H,52,53)(H,58,59)(H,60,61)/t23?,24-,25+,27?,28?,31+,32+,33-,34+,35?,39?,42-,43+,44+,45-,46-/m1/s1
• InChIKey: OGVKSJYIWMOVKM-AUTMVFSSSA-N
• XLogP: 3.03
• TPSA: 303.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.05
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid (CID 5274670) is (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid is CC1(C)C(OC2O[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]3(C)CC[C@]21C.

What is the InChIKey of (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

The InChIKey is OGVKSJYIWMOVKM-AUTMVFSSSA-N. The full InChI is InChI=1S/C46H68N2O16/c1-41(2)27-12-15-46(7)35(44(27,5)14-13-28(41)63-39-33(56)31(54)32(55)34(64-39)36(57)47-24(37(58)59)8-10-29(50)51)26(49)20-22-23-21-43(4,17-16-42(23,3)18-19-45(22,46)6)40(62)48-25(38(60)61)9-11-30(52)53/h20,23-25,27-28,31-35,39,54-56H,8-19,21H2,1-7H3,(H,47,57)(H,48,62)(H,50,51)(H,52,53)(H,58,59)(H,60,61)/t23?,24-,25+,27?,28?,31+,32+,33-,34+,35?,39?,42-,43+,44+,45-,46-/m1/s1.

What are the key properties of (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

(2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid has a molecular weight of 905.05 g/mol, XLogP of 3.03, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-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]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 5274670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).