(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C41H70O14 — CID 21121793

About (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 21121793) has the molecular formula C41H70O14 and a molecular weight of 787.00 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 21121793
• Molecular Formula: C41H70O14
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.48
• IUPAC Name: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: CC(C)(O)C1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C(O)C[C@@H]2[C@@]4(C)CCC(O)C(C)(C)[C@@H]4C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1
• InChI: InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20?,21+,22?,23+,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,35+,38+,39+,40+,41-/m0/s1
• InChIKey: UGMDQWNVJMIQKD-KSHCMXBSSA-N
• XLogP: 0.97
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 21121793) is (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is CC(C)(O)C1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C(O)C[C@@H]2[C@@]4(C)CCC(O)C(C)(C)[C@@H]4C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is UGMDQWNVJMIQKD-KSHCMXBSSA-N. The full InChI is InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20?,21+,22?,23+,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,35+,38+,39+,40+,41-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 787.00 g/mol, XLogP of 0.97, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,8R,9R,10R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-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-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 21121793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).