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

C28H48N2O5 — CID 139501679

IUPAC3-[(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
SMILESCC[C@@H](O)CC1C(C2CC[C@H]([C@H](C)CCc3noc(=O)[nH]3)C2)[C@H](O)[C@H](CC)[C@@H]2C[C@H](O)CC[C@]12C
InChIInChI=1S/C28H48N2O5/c1-5-19(31)14-23-25(26(33)21(6-2)22-15-20(32)11-12-28(22,23)4)18-9-8-17(13-18)16(3)7-10-24-29-27(34)35-30-24/h16-23,25-26,31-33H,5-15H2,1-4H3,(H,29,30,34)/t16-,17+,18?,19-,20-,21-,22+,23?,25?,26-,28+/m1/s1
InChIKeyNEDXWCYWPLNOMA-JZWGMBECSA-N
MW492.70 g/mol
LogP4.31
Rot. Bonds9

About 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

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 (PubChem CID 139501679) has the molecular formula C28H48N2O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID139501679
Molecular FormulaC28H48N2O5
Molecular Weight492.70 g/mol
Exact Mass492.36
IUPAC Name3-[(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
SMILESCC[C@@H](O)CC1C(C2CC[C@H]([C@H](C)CCc3noc(=O)[nH]3)C2)[C@H](O)[C@H](CC)[C@@H]2C[C@H](O)CC[C@]12C
InChIInChI=1S/C28H48N2O5/c1-5-19(31)14-23-25(26(33)21(6-2)22-15-20(32)11-12-28(22,23)4)18-9-8-17(13-18)16(3)7-10-24-29-27(34)35-30-24/h16-23,25-26,31-33H,5-15H2,1-4H3,(H,29,30,34)/t16-,17+,18?,19-,20-,21-,22+,23?,25?,26-,28+/m1/s1
InChIKeyNEDXWCYWPLNOMA-JZWGMBECSA-N
XLogP4.31
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
[[(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
(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
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
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-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 130196889
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-(2H-tetrazol-5-yl)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121355130
(4R)-4-[(1S,5R,8R,9R,10S,11S)-8-ethyl-5,9-dihydroxy-2,11-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]pentanoic acid
CID 130380273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](O)CC1C(C2CC[C@H]([C@H](C)CCc3noc(=O)[nH]3)C2)[C@H](O)[C@H](CC)[C@@H]2C[C@H](O)CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is NEDXWCYWPLNOMA-JZWGMBECSA-N. The full InChI is InChI=1S/C28H48N2O5/c1-5-19(31)14-23-25(26(33)21(6-2)22-15-20(32)11-12-28(22,23)4)18-9-8-17(13-18)16(3)7-10-24-29-27(34)35-30-24/h16-23,25-26,31-33H,5-15H2,1-4H3,(H,29,30,34)/t16-,17+,18?,19-,20-,21-,22+,23?,25?,26-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.70 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139501679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).