2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid

C57H83N3O25 — CID 51055145

About 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid

2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid (PubChem CID 51055145) has the molecular formula C57H83N3O25 and a molecular weight of 1210.29 g/mol. Its IUPAC name is 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 51055145
• Molecular Formula: C57H83N3O25
• Molecular Weight: 1210.29 g/mol
• Exact Mass: 1209.53
• IUPAC Name: 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
• SMILES: CC12CCC3(C)C(=CC(=O)C4[C@@]5(C)CCC(OC6OC(C(=O)NC(CCC(=O)O)C(=O)O)C(O)C(O)C6OC6OC(C(=O)NC(CCC(=O)O)C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C1C[C@@](C)(C(=O)NC(CCC(=O)O)C(=O)O)CC2
• InChI: InChI=1S/C57H83N3O25/c1-52(2)30-14-17-57(7)43(29(61)22-24-25-23-54(4,19-18-53(25,3)20-21-56(24,57)6)51(81)60-28(48(79)80)10-13-34(66)67)55(30,5)16-15-31(52)82-50-42(38(71)37(70)41(84-50)45(74)59-27(47(77)78)9-12-33(64)65)85-49-39(72)35(68)36(69)40(83-49)44(73)58-26(46(75)76)8-11-32(62)63/h22,25-28,30-31,35-43,49-50,68-72H,8-21,23H2,1-7H3,(H,58,73)(H,59,74)(H,60,81)(H,62,63)(H,64,65)(H,66,67)(H,75,76)(H,77,78)(H,79,80)/t25?,26?,27?,28?,30?,31?,35?,36?,37?,38?,39?,40?,41?,42?,43?,49?,50?,53?,54-,55-,56?,57+/m0/s1
• InChIKey: BFOCEOTURJFMNP-WYCJHANASA-N
• XLogP: 0.29
• TPSA: 466.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.29
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid (CID 51055145) is 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid is CC12CCC3(C)C(=CC(=O)C4[C@@]5(C)CCC(OC6OC(C(=O)NC(CCC(=O)O)C(=O)O)C(O)C(O)C6OC6OC(C(=O)NC(CCC(=O)O)C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C1C[C@@](C)(C(=O)NC(CCC(=O)O)C(=O)O)CC2.

What is the InChIKey of 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

The InChIKey is BFOCEOTURJFMNP-WYCJHANASA-N. The full InChI is InChI=1S/C57H83N3O25/c1-52(2)30-14-17-57(7)43(29(61)22-24-25-23-54(4,19-18-53(25,3)20-21-56(24,57)6)51(81)60-28(48(79)80)10-13-34(66)67)55(30,5)16-15-31(52)82-50-42(38(71)37(70)41(84-50)45(74)59-27(47(77)78)9-12-33(64)65)85-49-39(72)35(68)36(69)40(83-49)44(73)58-26(46(75)76)8-11-32(62)63/h22,25-28,30-31,35-43,49-50,68-72H,8-21,23H2,1-7H3,(H,58,73)(H,59,74)(H,60,81)(H,62,63)(H,64,65)(H,66,67)(H,75,76)(H,77,78)(H,79,80)/t25?,26?,27?,28?,30?,31?,35?,36?,37?,38?,39?,40?,41?,42?,43?,49?,50?,53?,54-,55-,56?,57+/m0/s1.

What are the key properties of 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid?

2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid has a molecular weight of 1210.29 g/mol, XLogP of 0.29, 22 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-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]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 51055145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).