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

C42H65F3O9 — CID 22853865

IUPAC(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
SMILESCCOCO[C@]12CC[C@H](c3ccc(C(F)(F)F)cc3)[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
InChIInChI=1S/C42H65F3O9/c1-8-49-24-39(46)27(4)53-36(40(47,25-50-9-2)35(39)48-7)54-31-17-20-37(5)30(23-31)15-16-34-33(37)18-21-38(6)32(19-22-41(34,38)52-26-51-10-3)28-11-13-29(14-12-28)42(43,44)45/h11-14,27,30-36,46-47H,8-10,15-26H2,1-7H3/t27-,30+,31-,32+,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1
InChIKeyWWEFLWGNHHHIDM-HZVLSTGNSA-N
MW770.97 g/mol
LogP7.65
Rot. Bonds14

About (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-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-[4-(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 22853865) 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-[4-(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-[4-(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 CID22853865
Molecular FormulaC42H65F3O9
Molecular Weight770.97 g/mol
Exact Mass770.46
IUPAC Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
SMILESCCOCO[C@]12CC[C@H](c3ccc(C(F)(F)F)cc3)[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
InChIInChI=1S/C42H65F3O9/c1-8-49-24-39(46)27(4)53-36(40(47,25-50-9-2)35(39)48-7)54-31-17-20-37(5)30(23-31)15-16-34-33(37)18-21-38(6)32(19-22-41(34,38)52-26-51-10-3)28-11-13-29(14-12-28)42(43,44)45/h11-14,27,30-36,46-47H,8-10,15-26H2,1-7H3/t27-,30+,31-,32+,33-,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1
InChIKeyWWEFLWGNHHHIDM-HZVLSTGNSA-N
XLogP7.65
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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

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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-[4-(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-[4-(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 22853865) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-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]-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-[4-(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-[4-(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](c3ccc(C(F)(F)F)cc3)[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-[4-(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 WWEFLWGNHHHIDM-HZVLSTGNSA-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)54-31-17-20-37(5)30(23-31)15-16-34-33(37)18-21-38(6)32(19-22-41(34,38)52-26-51-10-3)28-11-13-29(14-12-28)42(43,44)45/h11-14,27,30-36,46-47H,8-10,15-26H2,1-7H3/t27-,30+,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-[4-(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-[4-(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-[4-(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 22853865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).