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

C43H70O17 — CID 163047645

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

[(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate (PubChem CID 163047645) has the molecular formula C43H70O17 and a molecular weight of 859.02 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate
• PubChem CID: 163047645
• Molecular Formula: C43H70O17
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.46
• IUPAC Name: [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)[C@H](CC[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O
• InChI: InChI=1S/C43H70O17/c1-19(56-20(2)46)23(40(3,4)54)10-13-43(7,55)37-28(48)16-25-22-15-27(47)26-14-21(8-11-41(26,5)24(22)9-12-42(25,37)6)57-39-36(34(52)32(50)30(18-45)59-39)60-38-35(53)33(51)31(49)29(17-44)58-38/h19,21-26,29-39,44-45,49-55H,8-18H2,1-7H3/t19-,21-,22+,23-,24-,25-,26+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1
• InChIKey: DKYJMMQKMOMITA-ZTXRBWCGSA-N
• XLogP: -0.12
• TPSA: 279.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate (CID 163047645) is [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate.

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

The canonical SMILES for [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate is CC(=O)O[C@@H](C)[C@H](CC[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O.

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

The InChIKey is DKYJMMQKMOMITA-ZTXRBWCGSA-N. The full InChI is InChI=1S/C43H70O17/c1-19(56-20(2)46)23(40(3,4)54)10-13-43(7,55)37-28(48)16-25-22-15-27(47)26-14-21(8-11-41(26,5)24(22)9-12-42(25,37)6)57-39-36(34(52)32(50)30(18-45)59-39)60-38-35(53)33(51)31(49)29(17-44)58-38/h19,21-26,29-39,44-45,49-55H,8-18H2,1-7H3/t19-,21-,22+,23-,24-,25-,26+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1.

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

[(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate has a molecular weight of 859.02 g/mol, XLogP of -0.12, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(3S,5S,8R,9S,10R,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-3-(2-hydroxypropan-2-yl)heptan-2-yl] acetate is sourced from PubChem (CID 163047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).