(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(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 70060695

IUPAC(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(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
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5cccc(C(F)(F)F)c5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O
InChIInChI=1S/C33H47F3O6/c1-18-26(37)28(40-4)27(38)29(41-18)42-22-10-13-30(2)20(17-22)8-9-25-24(30)11-14-31(3)23(12-15-32(25,31)39)19-6-5-7-21(16-19)33(34,35)36/h5-7,16,18,20,22-29,37-39H,8-15,17H2,1-4H3/t18-,20?,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyRDIDEMAFIDWECG-ORVSFIRMSA-N
MW596.73 g/mol
LogP5.81
Rot. Bonds4

About (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(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-[3-(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 70060695) 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-[3-(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-[3-(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 CID70060695
Molecular FormulaC33H47F3O6
Molecular Weight596.73 g/mol
Exact Mass596.33
IUPAC Name(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(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
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5cccc(C(F)(F)F)c5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O
InChIInChI=1S/C33H47F3O6/c1-18-26(37)28(40-4)27(38)29(41-18)42-22-10-13-30(2)20(17-22)8-9-25-24(30)11-14-31(3)23(12-15-32(25,31)39)19-6-5-7-21(16-19)33(34,35)36/h5-7,16,18,20,22-29,37-39H,8-15,17H2,1-4H3/t18-,20?,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyRDIDEMAFIDWECG-ORVSFIRMSA-N
XLogP5.81
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-(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-[3-(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 70060695) is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(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-[3-(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-[3-(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(c5cccc(C(F)(F)F)c5)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-[3-(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 RDIDEMAFIDWECG-ORVSFIRMSA-N. The full InChI is InChI=1S/C33H47F3O6/c1-18-26(37)28(40-4)27(38)29(41-18)42-22-10-13-30(2)20(17-22)8-9-25-24(30)11-14-31(3)23(12-15-32(25,31)39)19-6-5-7-21(16-19)33(34,35)36/h5-7,16,18,20,22-29,37-39H,8-15,17H2,1-4H3/t18-,20?,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-[3-(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-[3-(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-[3-(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 70060695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).