3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane

C28H48N2O5 — CID 159495587

IUPAC3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
SMILESC.CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C27H44N2O5.CH4/c1-5-16-18-12-15(30)8-10-26(18,3)17-9-11-27(4)19(22(17)24(16)32)13-20(31)23(27)14(2)6-7-21-28-25(33)34-29-21;/h14-20,22-24,30-32H,5-13H2,1-4H3,(H,28,29,33);1H4/t14-,15-,16-,17?,18+,19+,20+,22-,23+,24-,26-,27+;/m1./s1
InChIKeyLYSXLAFROPSRTN-RPPNMMRKSA-N
MW492.70 g/mol
LogP4.17
Rot. Bonds5

About 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane

3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane (PubChem CID 159495587) has the molecular formula C28H48N2O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane.

Molecular Properties

Compound Name3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
PubChem CID159495587
Molecular FormulaC28H48N2O5
Molecular Weight492.70 g/mol
Exact Mass492.36
IUPAC Name3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
SMILESC.CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C27H44N2O5.CH4/c1-5-16-18-12-15(30)8-10-26(18,3)17-9-11-27(4)19(22(17)24(16)32)13-20(31)23(27)14(2)6-7-21-28-25(33)34-29-21;/h14-20,22-24,30-32H,5-13H2,1-4H3,(H,28,29,33);1H4/t14-,15-,16-,17?,18+,19+,20+,22-,23+,24-,26-,27+;/m1./s1
InChIKeyLYSXLAFROPSRTN-RPPNMMRKSA-N
XLogP4.17
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane with MolForge

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Related Compounds

3-[(2R)-2-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4H-1,2,4-oxadiazol-5-one
CID 137119875
3-[(2R)-2-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4H-1,2,4-oxadiazol-5-one
CID 137119877
6-ethyl-17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 76800174
3-[(3R)-3-[(1S)-3-[(3R,4R,4aS,6R,8aS)-4-ethyl-3,6-dihydroxy-1-[(2R)-2-hydroxybutyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]cyclopentyl]butyl]-4H-1,2,4-oxadiazol-5-one
CID 139501679
(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-4-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,10S,11S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-17-[(2R)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,11-triol;3-[(2R)-2-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4H-1,2,4-oxadiazol-5-one
CID 158127440
4-(6-ethyl-3,7,12,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 76800178
(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130356154
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130352274
5-[(3R)-3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 134319336
N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide
CID 130355936
(4R)-4-[(3S,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 129315228
[[(4R)-1-amino-4-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,11,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]amino] ethyl carbonate;3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane
CID 158453339

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?
The IUPAC name of 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane (CID 159495587) is 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane.
What is the SMILES notation for 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?
The canonical SMILES for 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane is C.CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)[C@@H]([C@H](C)CCc4noc(=O)[nH]4)[C@@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?
The InChIKey is LYSXLAFROPSRTN-RPPNMMRKSA-N. The full InChI is InChI=1S/C27H44N2O5.CH4/c1-5-16-18-12-15(30)8-10-26(18,3)17-9-11-27(4)19(22(17)24(16)32)13-20(31)23(27)14(2)6-7-21-28-25(33)34-29-21;/h14-20,22-24,30-32H,5-13H2,1-4H3,(H,28,29,33);1H4/t14-,15-,16-,17?,18+,19+,20+,22-,23+,24-,26-,27+;/m1./s1.
What are the key properties of 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane?
3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane has a molecular weight of 492.70 g/mol, XLogP of 4.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(3R,5S,6R,7R,8R,10S,13S,14S,16S,17R)-6-ethyl-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-4H-1,2,4-oxadiazol-5-one;methane is sourced from PubChem (CID 159495587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).