[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

C58H94O25 — CID 171159609

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 171159609) has the molecular formula C58H94O25 and a molecular weight of 1191.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 171159609
• Molecular Formula: C58H94O25
• Molecular Weight: 1191.36 g/mol
• Exact Mass: 1190.61
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: COC1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C5CCC([C@@H](C)O[C@@H]6O[C@H](C)[C@H](O)[C@H](OC)[C@H]6O[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)[C@@]5(C)CCC43)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O
• InChI: InChI=1S/C58H94O25/c1-24(74-55-51(49(70-10)40(62)25(2)75-55)83-54-46(68)44(66)42(64)38(81-54)23-72-53-45(67)43(65)41(63)37(22-59)80-53)33-14-15-34-32-13-12-30-20-31(16-18-57(30,7)35(32)17-19-58(33,34)8)79-39-21-36(69-9)47(26(3)73-39)82-56-52(78-29(6)61)50(71-11)48(27(4)76-56)77-28(5)60/h12,24-27,31-56,59,62-68H,13-23H2,1-11H3/t24-,25-,26-,27-,31+,32?,33?,34?,35?,36?,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+,55-,56+,57+,58-/m1/s1
• InChIKey: AZRQDKLMZMSKHE-GEJKVHRPSA-N
• XLogP: 0.64
• TPSA: 334.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.36
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate (CID 171159609) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate is COC1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C5CCC([C@@H](C)O[C@@H]6O[C@H](C)[C@H](O)[C@H](OC)[C@H]6O[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)[C@@]5(C)CCC43)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is AZRQDKLMZMSKHE-GEJKVHRPSA-N. The full InChI is InChI=1S/C58H94O25/c1-24(74-55-51(49(70-10)40(62)25(2)75-55)83-54-46(68)44(66)42(64)38(81-54)23-72-53-45(67)43(65)41(63)37(22-59)80-53)33-14-15-34-32-13-12-30-20-31(16-18-57(30,7)35(32)17-19-58(33,34)8)79-39-21-36(69-9)47(26(3)73-39)82-56-52(78-29(6)61)50(71-11)48(27(4)76-56)77-28(5)60/h12,24-27,31-56,59,62-68H,13-23H2,1-11H3/t24-,25-,26-,27-,31+,32?,33?,34?,35?,36?,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+,55-,56+,57+,58-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 1191.36 g/mol, XLogP of 0.64, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,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]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 171159609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).