(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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

C32H47FO7 — CID 67788891

IUPAC(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(F)cc5)[C@H](O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H47FO7/c1-17-26(35)28(38-4)27(36)29(39-17)40-21-11-13-30(2)19(15-21)7-10-23-22(30)12-14-31(3)25(24(34)16-32(23,31)37)18-5-8-20(33)9-6-18/h5-6,8-9,17,19,21-29,34-37H,7,10-16H2,1-4H3/t17-,19+,21-,22-,23+,24+,25-,26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyVJAUHUFACMTKMX-YRXJXMCDSA-N
MW562.72 g/mol
LogP3.90
Rot. Bonds4

About (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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 67788891) has the molecular formula C32H47FO7 and a molecular weight of 562.72 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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 CID67788891
Molecular FormulaC32H47FO7
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(F)cc5)[C@H](O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H47FO7/c1-17-26(35)28(38-4)27(36)29(39-17)40-21-11-13-30(2)19(15-21)7-10-23-22(30)12-14-31(3)25(24(34)16-32(23,31)37)18-5-8-20(33)9-6-18/h5-6,8-9,17,19,21-29,34-37H,7,10-16H2,1-4H3/t17-,19+,21-,22-,23+,24+,25-,26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyVJAUHUFACMTKMX-YRXJXMCDSA-N
XLogP3.90
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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

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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,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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 67788891) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(F)cc5)[C@H](O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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 VJAUHUFACMTKMX-YRXJXMCDSA-N. The full InChI is InChI=1S/C32H47FO7/c1-17-26(35)28(38-4)27(36)29(39-17)40-21-11-13-30(2)19(15-21)7-10-23-22(30)12-14-31(3)25(24(34)16-32(23,31)37)18-5-8-20(33)9-6-18/h5-6,8-9,17,19,21-29,34-37H,7,10-16H2,1-4H3/t17-,19+,21-,22-,23+,24+,25-,26-,27-,28+,29-,30-,31+,32-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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 562.72 g/mol, XLogP of 3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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,16R,17R)-17-(4-fluorophenyl)-14,16-dihydroxy-10,13-dimethyl-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 67788891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).