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

C26H42N2O4 — CID 137119875

IUPAC3-[(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
SMILESCC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)Cc2noc(=O)[nH]2)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H42N2O4/c1-5-16-20-13-15(29)8-10-26(20,4)19-9-11-25(3)17(6-7-18(25)22(19)23(16)30)14(2)12-21-27-24(31)32-28-21/h14-20,22-23,29-30H,5-13H2,1-4H3,(H,27,28,31)/t14-,15-,16-,17-,18?,19?,20?,22?,23?,25-,26-/m1/s1
InChIKeyFLPQOAGWMQRJCC-CBNBMBDXSA-N
MW446.63 g/mol
LogP4.17
Rot. Bonds4

About 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

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 (PubChem CID 137119875) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID137119875
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name3-[(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
SMILESCC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)Cc2noc(=O)[nH]2)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H42N2O4/c1-5-16-20-13-15(29)8-10-26(20,4)19-9-11-25(3)17(6-7-18(25)22(19)23(16)30)14(2)12-21-27-24(31)32-28-21/h14-20,22-23,29-30H,5-13H2,1-4H3,(H,27,28,31)/t14-,15-,16-,17-,18?,19?,20?,22?,23?,25-,26-/m1/s1
InChIKeyFLPQOAGWMQRJCC-CBNBMBDXSA-N
XLogP4.17
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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
(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,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
(5R)-5-[(3R,5S,6R,7S,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]hexan-2-one
CID 160977220
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,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]hexan-2-one
CID 134214576
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-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-diol
CID 121369085
(3R,5S,6R,10S,13R)-6-ethyl-17-[(2R)-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-diol
CID 161157528
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-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-diol
CID 129315285
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-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-diol
CID 118549196
(4R)-4-[(3R,6R,7R,8S,9S,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]pentanoic acid
CID 121428866
(4R)-4-[(3R,5S,6R,7R,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]pentanoic acid
CID 155982224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)Cc2noc(=O)[nH]2)[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of 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?
The InChIKey is FLPQOAGWMQRJCC-CBNBMBDXSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-5-16-20-13-15(29)8-10-26(20,4)19-9-11-25(3)17(6-7-18(25)22(19)23(16)30)14(2)12-21-27-24(31)32-28-21/h14-20,22-23,29-30H,5-13H2,1-4H3,(H,27,28,31)/t14-,15-,16-,17-,18?,19?,20?,22?,23?,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.63 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137119875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).