[(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C59H96O26 — CID 162847551

About [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

[(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 162847551) has the molecular formula C59H96O26 and a molecular weight of 1221.39 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 162847551
• Molecular Formula: C59H96O26
• Molecular Weight: 1221.39 g/mol
• Exact Mass: 1220.62
• IUPAC Name: [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: CC(C)[C@H]1CC[C@]2(C(=O)O[C@@H]3O[C@@H](CO[C@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h9,23-26,28-53,60-74H,10-22H2,1-8H3/t24-,25-,26-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,45+,46-,47+,48+,49+,50+,51-,52+,53+,55-,56-,57-,58+,59+/m1/s1
• InChIKey: YURAXAUTXRZCMC-QGRUGRKFSA-N
• XLogP: -2.69
• TPSA: 412.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.39
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 162847551) is [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is CC(C)[C@H]1CC[C@]2(C(=O)O[C@@H]3O[C@@H](CO[C@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]12.

What is the InChIKey of [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is YURAXAUTXRZCMC-QGRUGRKFSA-N. The full InChI is InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h9,23-26,28-53,60-74H,10-22H2,1-8H3/t24-,25-,26-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,45+,46-,47+,48+,49+,50+,51-,52+,53+,55-,56-,57-,58+,59+/m1/s1.

What are the key properties of [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

[(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 1221.39 g/mol, XLogP of -2.69, 14 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-6-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bS,7aS,8S,9S,11aS,11bS,13bR)-9-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 162847551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).