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

C59H96O25 — CID 163047453

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

[(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 163047453) has the molecular formula C59H96O25 and a molecular weight of 1205.39 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 163047453
• Molecular Formula: C59H96O25
• Molecular Weight: 1205.39 g/mol
• Exact Mass: 1204.62
• IUPAC Name: [(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(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@H](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)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C59H96O25/c1-23(2)26-12-17-59(54(74)84-52-45(72)41(68)38(65)30(80-52)22-76-49-46(73)42(69)47(29(20-60)79-49)82-50-43(70)39(66)35(62)24(3)77-50)19-18-57(8)27(34(26)59)10-11-32-56(7)15-14-33(55(5,6)31(56)13-16-58(32,57)9)81-53-48(37(64)28(61)21-75-53)83-51-44(71)40(67)36(63)25(4)78-51/h24-53,60-73H,1,10-22H2,2-9H3/t24-,25+,26+,27+,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+,56+,57+,58+,59-/m0/s1
• InChIKey: RLVCFPDMEANTCJ-WRBXKKBFSA-N
• XLogP: -1.66
• TPSA: 392.59 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.39
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of [(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 163047453) is [(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

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

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

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

The InChIKey is RLVCFPDMEANTCJ-WRBXKKBFSA-N. The full InChI is InChI=1S/C59H96O25/c1-23(2)26-12-17-59(54(74)84-52-45(72)41(68)38(65)30(80-52)22-76-49-46(73)42(69)47(29(20-60)79-49)82-50-43(70)39(66)35(62)24(3)77-50)19-18-57(8)27(34(26)59)10-11-32-56(7)15-14-33(55(5,6)31(56)13-16-58(32,57)9)81-53-48(37(64)28(61)21-75-53)83-51-44(71)40(67)36(63)25(4)78-51/h24-53,60-73H,1,10-22H2,2-9H3/t24-,25+,26+,27+,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+,56+,57+,58+,59-/m0/s1.

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

[(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 1205.39 g/mol, XLogP of -1.66, 13 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6R)-6-[[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 163047453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).