[(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate

C52H84O21 — CID 101436319

About [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate

[(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 101436319) has the molecular formula C52H84O21 and a molecular weight of 1045.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 101436319
• Molecular Formula: C52H84O21
• Molecular Weight: 1045.22 g/mol
• Exact Mass: 1044.55
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]54O)C3)C[C@H]2OC)O[C@@H]1C
• InChI: InChI=1S/C52H84O21/c1-10-23(2)46(61)72-44-26(5)68-49(42(60)45(44)64-9)73-43-25(4)66-35(20-32(43)63-8)69-28-13-16-50(6)27(19-28)11-12-31-30(50)14-17-51(7)29(15-18-52(31,51)62)24(3)67-48-41(59)39(57)37(55)34(71-48)22-65-47-40(58)38(56)36(54)33(21-53)70-47/h10-11,24-26,28-45,47-49,53-60,62H,12-22H2,1-9H3/b23-10+/t24-,25+,26+,28-,29+,30-,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,47+,48+,49-,50-,51+,52-/m0/s1
• InChIKey: WBBCTOKMKWQACG-SNDUINKQSA-N
• XLogP: 0.63
• TPSA: 300.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.22
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate (CID 101436319) is [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1[C@H](OC)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]54O)C3)C[C@H]2OC)O[C@@H]1C.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate?

The InChIKey is WBBCTOKMKWQACG-SNDUINKQSA-N. The full InChI is InChI=1S/C52H84O21/c1-10-23(2)46(61)72-44-26(5)68-49(42(60)45(44)64-9)73-43-25(4)66-35(20-32(43)63-8)69-28-13-16-50(6)27(19-28)11-12-31-30(50)14-17-51(7)29(15-18-52(31,51)62)24(3)67-48-41(59)39(57)37(55)34(71-48)22-65-47-40(58)38(56)36(54)33(21-53)70-47/h10-11,24-26,28-45,47-49,53-60,62H,12-22H2,1-9H3/b23-10+/t24-,25+,26+,28-,29+,30-,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,47+,48+,49-,50-,51+,52-/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate?

[(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1045.22 g/mol, XLogP of 0.63, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101436319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).