[(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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

C54H86O21 — CID 11115790

About [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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 11115790) has the molecular formula C54H86O21 and a molecular weight of 1071.26 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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: 11115790
• Molecular Formula: C54H86O21
• Molecular Weight: 1071.26 g/mol
• Exact Mass: 1070.57
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)OC(C)=O)[C@@]12C
• InChI: InChI=1S/C54H86O21/c1-12-24(2)49(62)72-38-20-34-33(54(63)18-16-32(53(38,54)9)25(3)66-29(7)56)14-13-30-19-31(15-17-52(30,34)8)70-39-21-35(64-10)46(26(4)67-39)73-40-22-36(65-11)47(27(5)68-40)74-50-45(61)43(59)48(28(6)69-50)75-51-44(60)42(58)41(57)37(23-55)71-51/h12-13,25-28,31-48,50-51,55,57-61,63H,14-23H2,1-11H3/b24-12+/t25?,26-,27-,28-,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47+,48-,50+,51+,52+,53+,54+/m1/s1
• InChIKey: GDPHLYWAMXBBCE-BGRCUAFCSA-N
• XLogP: 2.23
• TPSA: 286.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.26
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	7
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 [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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 11115790) is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)OC(C)=O)[C@@]12C.

What is the InChIKey of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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 GDPHLYWAMXBBCE-BGRCUAFCSA-N. The full InChI is InChI=1S/C54H86O21/c1-12-24(2)49(62)72-38-20-34-33(54(63)18-16-32(53(38,54)9)25(3)66-29(7)56)14-13-30-19-31(15-17-52(30,34)8)70-39-21-35(64-10)46(26(4)67-39)73-40-22-36(65-11)47(27(5)68-40)74-50-45(61)43(59)48(28(6)69-50)75-51-44(60)42(58)41(57)37(23-55)71-51/h12-13,25-28,31-48,50-51,55,57-61,63H,14-23H2,1-11H3/b24-12+/t25?,26-,27-,28-,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47+,48-,50+,51+,52+,53+,54+/m1/s1.

What are the key properties of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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 1071.26 g/mol, XLogP of 2.23, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-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-14-hydroxy-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 11115790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).