(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane

C42H65F3O9 — CID 70059410

IUPAC(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane
SMILESCCOCO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(C(F)(F)F)cc5)CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC
InChIInChI=1S/C42H65F3O9/c1-8-47-24-50-35-27(4)53-38(37(36(35)46-7)51-25-48-9-2)54-31-17-20-39(5)30(23-31)15-16-34-33(39)18-21-40(6)32(19-22-41(34,40)52-26-49-10-3)28-11-13-29(14-12-28)42(43,44)45/h11-14,27,30-38H,8-10,15-26H2,1-7H3/t27-,30+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-/m0/s1
InChIKeyVFLXVIZACVQTSD-JEDKVAPRSA-N
MW770.97 g/mol
LogP8.87
Rot. Bonds16

About (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane

(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane (PubChem CID 70059410) has the molecular formula C42H65F3O9 and a molecular weight of 770.97 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane
PubChem CID70059410
Molecular FormulaC42H65F3O9
Molecular Weight770.97 g/mol
Exact Mass770.46
IUPAC Name(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane
SMILESCCOCO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(C(F)(F)F)cc5)CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC
InChIInChI=1S/C42H65F3O9/c1-8-47-24-50-35-27(4)53-38(37(36(35)46-7)51-25-48-9-2)54-31-17-20-39(5)30(23-31)15-16-34-33(39)18-21-40(6)32(19-22-41(34,40)52-26-49-10-3)28-11-13-29(14-12-28)42(43,44)45/h11-14,27,30-38H,8-10,15-26H2,1-7H3/t27-,30+,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-/m0/s1
InChIKeyVFLXVIZACVQTSD-JEDKVAPRSA-N
XLogP8.87
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 58.87
H-Bond Donors ≤ 50
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)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane 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,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
The IUPAC name of (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane (CID 70059410) is (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane.
What is the SMILES notation for (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
The canonical SMILES for (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane is CCOCO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(C(F)(F)F)cc5)CC[C@]43OCOCC)C2)O[C@@H](C)[C@H](OCOCC)[C@H]1OC.
What is the InChIKey of (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
The InChIKey is VFLXVIZACVQTSD-JEDKVAPRSA-N. The full InChI is InChI=1S/C42H65F3O9/c1-8-47-24-50-35-27(4)53-38(37(36(35)46-7)51-25-48-9-2)54-31-17-20-39(5)30(23-31)15-16-34-33(39)18-21-40(6)32(19-22-41(34,40)52-26-49-10-3)28-11-13-29(14-12-28)42(43,44)45/h11-14,27,30-38H,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)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane?
(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane has a molecular weight of 770.97 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-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]-4-methoxy-6-methyloxane is sourced from PubChem (CID 70059410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).