[(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C57H86O21 — CID 162943013

About [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 162943013) has the molecular formula C57H86O21 and a molecular weight of 1107.29 g/mol. Its IUPAC name is [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 162943013
• Molecular Formula: C57H86O21
• Molecular Weight: 1107.29 g/mol
• Exact Mass: 1106.57
• IUPAC Name: [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: CO[C@@H]1C(O)[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6C5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H](C(C)OC(C)=O)CC[C@]65O)C4)C[C@H]3OC)C[C@H]2OC)OC(C)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C57H86O21/c1-27(69-31(5)59)35-19-21-57(65)36-17-16-33-22-34(18-20-55(33,6)37(36)23-41(56(35,57)7)75-52(64)32-14-12-11-13-15-32)73-42-24-38(66-8)48(28(2)70-42)76-43-25-39(67-9)49(29(3)71-43)77-54-47(63)51(68-10)50(30(4)72-54)78-53-46(62)45(61)44(60)40(26-58)74-53/h11-16,27-30,34-51,53-54,58,60-63,65H,17-26H2,1-10H3/t27?,28?,29?,30?,34-,35+,36?,37?,38+,39+,40?,41+,42-,43-,44+,45-,46?,47?,48+,49+,50+,51+,53-,54-,55-,56-,57-/m0/s1
• InChIKey: JGMHNSHUSYJBDP-MJIYCNGPSA-N
• XLogP: 3.23
• TPSA: 275.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.29
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The IUPAC name of [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 162943013) is [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

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

The canonical SMILES for [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is CO[C@@H]1C(O)[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6C5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H](C(C)OC(C)=O)CC[C@]65O)C4)C[C@H]3OC)C[C@H]2OC)OC(C)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

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

The InChIKey is JGMHNSHUSYJBDP-MJIYCNGPSA-N. The full InChI is InChI=1S/C57H86O21/c1-27(69-31(5)59)35-19-21-57(65)36-17-16-33-22-34(18-20-55(33,6)37(36)23-41(56(35,57)7)75-52(64)32-14-12-11-13-15-32)73-42-24-38(66-8)48(28(2)70-42)76-43-25-39(67-9)49(29(3)71-43)77-54-47(63)51(68-10)50(30(4)72-54)78-53-46(62)45(61)44(60)40(26-58)74-53/h11-16,27-30,34-51,53-54,58,60-63,65H,17-26H2,1-10H3/t27?,28?,29?,30?,34-,35+,36?,37?,38+,39+,40?,41+,42-,43-,44+,45-,46?,47?,48+,49+,50+,51+,53-,54-,55-,56-,57-/m0/s1.

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

[(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 1107.29 g/mol, XLogP of 3.23, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-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-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 162943013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).