(2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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

C41H70O15 — CID 162952522

About (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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

(2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 162952522) has the molecular formula C41H70O15 and a molecular weight of 803.00 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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: (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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: 162952522
• Molecular Formula: C41H70O15
• Molecular Weight: 803.00 g/mol
• Exact Mass: 802.47
• IUPAC Name: (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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: CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3C[C@@H](O)[C@H]4[C@H]([C@]5(C)CC[C@H]([C@@](C)(O)CO)O5)CC[C@@]4(C)[C@]3(C)C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
• InChI: InChI=1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3/t19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35+,37+,38-,39-,40+,41+/m1/s1
• InChIKey: OIKCVRSUBPKDNH-CGUKHQMMSA-N
• XLogP: -0.06
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.00
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 162952522) is (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3C[C@@H](O)[C@H]4[C@H]([C@]5(C)CC[C@H]([C@@](C)(O)CO)O5)CC[C@@]4(C)[C@]3(C)C[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12.

What is the InChIKey of (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 OIKCVRSUBPKDNH-CGUKHQMMSA-N. The full InChI is InChI=1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3/t19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35+,37+,38-,39-,40+,41+/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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?

(2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 803.00 g/mol, XLogP of -0.06, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-2-[[(3R,5R,6S,8R,9R,10S,12R,13S,14R,17R)-17-[(2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyloxolan-2-yl]-3,12-dihydroxy-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 162952522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).