[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C53H86O23 — CID 162817444

About [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 162817444) has the molecular formula C53H86O23 and a molecular weight of 1091.25 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 162817444
• Molecular Formula: C53H86O23
• Molecular Weight: 1091.25 g/mol
• Exact Mass: 1090.56
• IUPAC Name: [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3([C@]4(O)C(CO)O[C@@](O)(OCC5O[C@H](O)[C@@H](O)C(O)[C@H]5O)[C@@H](O)C4O)O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C53H86O23/c1-22-11-16-50(18-17-48(7)25(32(50)23(22)2)9-10-29-47(6)14-13-30(46(4,5)28(47)12-15-49(29,48)8)73-44-39(62)34(57)26(55)20-70-44)45(67)76-52(40(63)37(60)33(56)24(3)74-52)51(68)31(19-54)75-53(69,42(65)41(51)64)71-21-27-35(58)36(59)38(61)43(66)72-27/h9,22-24,26-44,54-66,68-69H,10-21H2,1-8H3/t22-,23+,24-,26+,27?,28?,29?,30+,31?,32+,33-,34+,35+,36?,37+,38+,39-,40+,41?,42+,43+,44?,47+,48-,49-,50+,51+,52?,53+/m1/s1
• InChIKey: CZUNFNFYYUHYOJ-HKAXJELISA-N
• XLogP: -2.48
• TPSA: 385.13 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.25
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 162817444) is [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3([C@]4(O)C(CO)O[C@@](O)(OCC5O[C@H](O)[C@@H](O)C(O)[C@H]5O)[C@@H](O)C4O)O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12.

What is the InChIKey of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is CZUNFNFYYUHYOJ-HKAXJELISA-N. The full InChI is InChI=1S/C53H86O23/c1-22-11-16-50(18-17-48(7)25(32(50)23(22)2)9-10-29-47(6)14-13-30(46(4,5)28(47)12-15-49(29,48)8)73-44-39(62)34(57)26(55)20-70-44)45(67)76-52(40(63)37(60)33(56)24(3)74-52)51(68)31(19-54)75-53(69,42(65)41(51)64)71-21-27-35(58)36(59)38(61)43(66)72-27/h9,22-24,26-44,54-66,68-69H,10-21H2,1-8H3/t22-,23+,24-,26+,27?,28?,29?,30+,31?,32+,33-,34+,35+,36?,37+,38+,39-,40+,41?,42+,43+,44?,47+,48-,49-,50+,51+,52?,53+/m1/s1.

What are the key properties of [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 1091.25 g/mol, XLogP of -2.48, 9 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,5S,6S)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-6-[[(3R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162817444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).