[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate

C63H100O28 — CID 6478545

About [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate

[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate (PubChem CID 6478545) has the molecular formula C63H100O28 and a molecular weight of 1305.46 g/mol. Its IUPAC name is [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 6478545
• Molecular Formula: C63H100O28
• Molecular Weight: 1305.46 g/mol
• Exact Mass: 1304.64
• IUPAC Name: [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23C(CC1(C)C)[C@]1(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]1(C)C[C@H]2OC(C)=O)O[C@@H]3O
• InChI: InChI=1S/C63H100O28/c1-13-25(2)51(78)90-49-50(82-28(5)68)63-34(20-57(49,6)7)62(91-56(63)79)19-15-33-59(10)17-16-35(58(8,9)32(59)14-18-60(33,11)61(62,12)21-36(63)81-27(4)67)86-55-48(89-53-45(77)42(74)38(70)29(22-64)83-53)46(40(72)31(24-66)85-55)87-54-47(43(75)39(71)30(23-65)84-54)88-52-44(76)41(73)37(69)26(3)80-52/h13,26,29-50,52-56,64-66,69-77,79H,14-24H2,1-12H3/b25-13+/t26-,29+,30+,31+,32?,33?,34?,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,52-,53-,54-,55-,56-,59-,60+,61-,62-,63+/m0/s1
• InChIKey: BIAGJORFYDVYPO-UVLNHSHHSA-N
• XLogP: -1.40
• TPSA: 424.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.46
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate (CID 6478545) is [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]23C(CC1(C)C)[C@]1(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]1(C)C[C@H]2OC(C)=O)O[C@@H]3O.

What is the InChIKey of [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate?

The InChIKey is BIAGJORFYDVYPO-UVLNHSHHSA-N. The full InChI is InChI=1S/C63H100O28/c1-13-25(2)51(78)90-49-50(82-28(5)68)63-34(20-57(49,6)7)62(91-56(63)79)19-15-33-59(10)17-16-35(58(8,9)32(59)14-18-60(33,11)61(62,12)21-36(63)81-27(4)67)86-55-48(89-53-45(77)42(74)38(70)29(22-64)83-53)46(40(72)31(24-66)85-55)87-54-47(43(75)39(71)30(23-65)84-54)88-52-44(76)41(73)37(69)26(3)80-52/h13,26,29-50,52-56,64-66,69-77,79H,14-24H2,1-12H3/b25-13+/t26-,29+,30+,31+,32?,33?,34?,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,52-,53-,54-,55-,56-,59-,60+,61-,62-,63+/m0/s1.

What are the key properties of [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate?

[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1305.46 g/mol, XLogP of -1.40, 15 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6478545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).