(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

C32H45FO6 — CID 22853867

IUPAC(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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(c5ccc(F)cc5)=CC[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H45FO6/c1-18-26(34)28(37-4)27(35)29(38-18)39-22-11-14-30(2)20(17-22)7-10-25-24(30)12-15-31(3)23(13-16-32(25,31)36)19-5-8-21(33)9-6-19/h5-6,8-9,13,18,20,22,24-29,34-36H,7,10-12,14-17H2,1-4H3/t18-,20+,22-,24-,25+,26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyWMDRLYWRCGHRQT-UIRZYFSASA-N
MW544.70 g/mol
LogP4.84
Rot. Bonds4

About (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 22853867) has the molecular formula C32H45FO6 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
PubChem CID22853867
Molecular FormulaC32H45FO6
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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(c5ccc(F)cc5)=CC[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H45FO6/c1-18-26(34)28(37-4)27(35)29(38-18)39-22-11-14-30(2)20(17-22)7-10-25-24(30)12-15-31(3)23(13-16-32(25,31)36)19-5-8-21(33)9-6-19/h5-6,8-9,13,18,20,22,24-29,34-36H,7,10-12,14-17H2,1-4H3/t18-,20+,22-,24-,25+,26-,27-,28+,29-,30-,31+,32-/m0/s1
InChIKeyWMDRLYWRCGHRQT-UIRZYFSASA-N
XLogP4.84
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.84
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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol with MolForge

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Related Compounds

(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol
CID 162648041
(2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol
CID 162658264
CID 44432829
CID 44432829
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-8-(4-hydroxy-3-methylbutyl)-4a,6a,7-trimethyl-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 137645642
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163193830
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 22842778
(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
(3S,5R,8R,9S,10S,13R)-3,14-bis(ethoxymethoxy)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthrene
CID 22853856
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-14-(ethoxymethoxy)-17-(5-fluoro-2-methylphenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
CID 22853863
(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
(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
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-(5-fluoro-2-methylphenyl)-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 22853868

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (CID 22853867) is (2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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(c5ccc(F)cc5)=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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?
The InChIKey is WMDRLYWRCGHRQT-UIRZYFSASA-N. The full InChI is InChI=1S/C32H45FO6/c1-18-26(34)28(37-4)27(35)29(38-18)39-22-11-14-30(2)20(17-22)7-10-25-24(30)12-15-31(3)23(13-16-32(25,31)36)19-5-8-21(33)9-6-19/h5-6,8-9,13,18,20,22,24-29,34-36H,7,10-12,14-17H2,1-4H3/t18-,20+,22-,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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 544.70 g/mol, XLogP of 4.84, 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)-17-(4-fluorophenyl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 22853867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).