(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol

C42H65F3O9 — CID 22853864

About (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol

(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 22853864) has the molecular formula C42H65F3O9 and a molecular weight of 770.97 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 22853864
• Molecular Formula: C42H65F3O9
• Molecular Weight: 770.97 g/mol
• Exact Mass: 770.46
• IUPAC Name: (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
• SMILES: CCOCO[C@]12CC[C@H](c3cccc(C(F)(F)F)c3)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C
• InChI: InChI=1S/C42H65F3O9/c1-8-49-24-39(46)27(4)53-36(40(47,25-50-9-2)35(39)48-7)54-31-16-19-37(5)29(23-31)14-15-34-33(37)17-20-38(6)32(18-21-41(34,38)52-26-51-10-3)28-12-11-13-30(22-28)42(43,44)45/h11-13,22,27,29,31-36,46-47H,8-10,14-21,23-26H2,1-7H3/t27-,29+,31-,32+,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1
• InChIKey: NJHAXCWGRMMHBM-USGURHRTSA-N
• XLogP: 7.65
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.97
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol (CID 22853864) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol is CCOCO[C@]12CC[C@H](c3cccc(C(F)(F)F)c3)[C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@](O)(COCC)[C@@H](OC)[C@@]3(O)COCC)CC[C@@]21C.

What is the InChIKey of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is NJHAXCWGRMMHBM-USGURHRTSA-N. The full InChI is InChI=1S/C42H65F3O9/c1-8-49-24-39(46)27(4)53-36(40(47,25-50-9-2)35(39)48-7)54-31-16-19-37(5)29(23-31)14-15-34-33(37)17-20-38(6)32(18-21-41(34,38)52-26-51-10-3)28-12-11-13-30(22-28)42(43,44)45/h11-13,22,27,29,31-36,46-47H,8-10,14-21,23-26H2,1-7H3/t27-,29+,31-,32+,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1.

What are the key properties of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol?

(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 770.97 g/mol, XLogP of 7.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 22853864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).