(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

C33H47F3O6 — CID 70061606

About (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 70061606) has the molecular formula C33H47F3O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 70061606
• Molecular Formula: C33H47F3O6
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.33
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
• SMILES: CO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccc(C(F)(F)F)cc5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C33H47F3O6/c1-18-26(37)28(40-4)27(38)29(41-18)42-22-11-14-30(2)21(17-22)9-10-25-24(30)12-15-31(3)23(13-16-32(25,31)39)19-5-7-20(8-6-19)33(34,35)36/h5-8,18,21-29,37-39H,9-17H2,1-4H3/t18-,21?,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1
• InChIKey: NIYRIPGYBWDDEZ-TVPSNGLVSA-N
• XLogP: 5.81
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (CID 70061606) is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is CO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccc(C(F)(F)F)cc5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is NIYRIPGYBWDDEZ-TVPSNGLVSA-N. The full InChI is InChI=1S/C33H47F3O6/c1-18-26(37)28(40-4)27(38)29(41-18)42-22-11-14-30(2)21(17-22)9-10-25-24(30)12-15-31(3)23(13-16-32(25,31)39)19-5-7-20(8-6-19)33(34,35)36/h5-8,18,21-29,37-39H,9-17H2,1-4H3/t18-,21?,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 596.73 g/mol, XLogP of 5.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 70061606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).