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

C32H46F2O6 — CID 22853852

IUPAC(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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)c(F)c5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H46F2O6/c1-17-26(35)28(38-4)27(36)29(39-17)40-20-9-12-30(2)19(16-20)6-7-23-22(30)10-13-31(3)21(11-14-32(23,31)37)18-5-8-24(33)25(34)15-18/h5,8,15,17,19-23,26-29,35-37H,6-7,9-14,16H2,1-4H3/t17-,19+,20-,21+,22-,23+,26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyAWDKOEWYXMQNGW-GHFVDVMYSA-N
MW564.71 g/mol
LogP5.07
Rot. Bonds4

About (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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 22853852) has the molecular formula C32H46F2O6 and a molecular weight of 564.71 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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 CID22853852
Molecular FormulaC32H46F2O6
Molecular Weight564.71 g/mol
Exact Mass564.33
IUPAC Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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)c(F)c5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H46F2O6/c1-17-26(35)28(38-4)27(36)29(39-17)40-20-9-12-30(2)19(16-20)6-7-23-22(30)10-13-31(3)21(11-14-32(23,31)37)18-5-8-24(33)25(34)15-18/h5,8,15,17,19-23,26-29,35-37H,6-7,9-14,16H2,1-4H3/t17-,19+,20-,21+,22-,23+,26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyAWDKOEWYXMQNGW-GHFVDVMYSA-N
XLogP5.07
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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 22853852) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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)c(F)c5)CC[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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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 AWDKOEWYXMQNGW-GHFVDVMYSA-N. The full InChI is InChI=1S/C32H46F2O6/c1-17-26(35)28(38-4)27(36)29(39-17)40-20-9-12-30(2)19(16-20)6-7-23-22(30)10-13-31(3)21(11-14-32(23,31)37)18-5-8-24(33)25(34)15-18/h5,8,15,17,19-23,26-29,35-37H,6-7,9-14,16H2,1-4H3/t17-,19+,20-,21+,22-,23+,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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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,17R)-17-(3,4-difluorophenyl)-14-hydroxy-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 564.71 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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)-17-(3,4-difluorophenyl)-14-hydroxy-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 22853852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).