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

C62H100O25 — CID 163050285

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

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 163050285) has the molecular formula C62H100O25 and a molecular weight of 1245.46 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 163050285
• Molecular Formula: C62H100O25
• Molecular Weight: 1245.46 g/mol
• Exact Mass: 1244.66
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](OC)[C@H]7O)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H]([C@H](C)OC(C)=O)[C@@]12C
• InChI: InChI=1S/C62H100O25/c1-15-27(2)56(70)83-42-23-38-37(62(71)21-19-36(61(42,62)10)28(3)76-33(8)64)17-16-34-22-35(18-20-60(34,38)9)81-43-24-39(72-11)50(29(4)77-43)84-44-25-40(73-12)51(30(5)78-44)85-58-48(68)54(74-13)53(32(7)79-58)87-59-49(69)55(75-14)52(31(6)80-59)86-57-47(67)46(66)45(65)41(26-63)82-57/h15-16,28-32,35-55,57-59,63,65-69,71H,17-26H2,1-14H3/b27-15+/t28-,29+,30+,31+,32+,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,57-,58-,59-,60-,61-,62-/m0/s1
• InChIKey: HETYVHYQRLPMOJ-FXUWZNRSSA-N
• XLogP: 2.39
• TPSA: 323.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.46
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (CID 163050285) is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

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

The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](OC)[C@H]7O)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H]([C@H](C)OC(C)=O)[C@@]12C.

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

The InChIKey is HETYVHYQRLPMOJ-FXUWZNRSSA-N. The full InChI is InChI=1S/C62H100O25/c1-15-27(2)56(70)83-42-23-38-37(62(71)21-19-36(61(42,62)10)28(3)76-33(8)64)17-16-34-22-35(18-20-60(34,38)9)81-43-24-39(72-11)50(29(4)77-43)84-44-25-40(73-12)51(30(5)78-44)85-58-48(68)54(74-13)53(32(7)79-58)87-59-49(69)55(75-14)52(31(6)80-59)86-57-47(67)46(66)45(65)41(26-63)82-57/h15-16,28-32,35-55,57-59,63,65-69,71H,17-26H2,1-14H3/b27-15+/t28-,29+,30+,31+,32+,35-,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+,48+,49+,50-,51-,52+,53+,54+,55-,57-,58-,59-,60-,61-,62-/m0/s1.

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

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1245.46 g/mol, XLogP of 2.39, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-14-hydroxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163050285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).