[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

C40H66O11 — CID 10509096

About [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 10509096) has the molecular formula C40H66O11 and a molecular weight of 722.96 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• PubChem CID: 10509096
• Molecular Formula: C40H66O11
• Molecular Weight: 722.96 g/mol
• Exact Mass: 722.46
• IUPAC Name: [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(C)=O)C[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H66O11/c1-21(42)47-25-19-24-23(40(10)18-14-29(51-40)36(5,6)46)11-16-38(24,8)39(9)17-12-27-35(3,4)28(13-15-37(27,7)33(25)39)50-34-32(48-22(2)43)31(45)30(44)26(20-41)49-34/h23-34,41,44-46H,11-20H2,1-10H3/t23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33+,34-,37-,38+,39+,40-/m0/s1
• InChIKey: VARDBQBWTSGXRK-FNIKYHFISA-N
• XLogP: 4.68
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The IUPAC name of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (CID 10509096) is [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

What is the SMILES notation for [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The canonical SMILES for [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](OC(C)=O)C[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The InChIKey is VARDBQBWTSGXRK-FNIKYHFISA-N. The full InChI is InChI=1S/C40H66O11/c1-21(42)47-25-19-24-23(40(10)18-14-29(51-40)36(5,6)46)11-16-38(24,8)39(9)17-12-27-35(3,4)28(13-15-37(27,7)33(25)39)50-34-32(48-22(2)43)31(45)30(44)26(20-41)49-34/h23-34,41,44-46H,11-20H2,1-10H3/t23-,24+,25+,26+,27-,28-,29+,30+,31-,32+,33+,34-,37-,38+,39+,40-/m0/s1.

What are the key properties of [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 722.96 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 10509096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).