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

C28H44N2O5 — CID 134319336

IUPAC5-[(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
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCc4nnc(C(=O)O)o4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H44N2O5/c1-5-17-21-14-16(31)10-12-28(21,4)20-11-13-27(3)18(7-8-19(27)23(20)24(17)32)15(2)6-9-22-29-30-25(35-22)26(33)34/h15-21,23-24,31-32H,5-14H2,1-4H3,(H,33,34)/t15-,16-,17-,18?,19?,20?,21+,23?,24?,27-,28-/m1/s1
InChIKeyQLJUASFZHQEHPE-HLTDKNRHSA-N
MW488.67 g/mol
LogP4.96
Rot. Bonds6

About 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

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 (PubChem CID 134319336) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID134319336
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name5-[(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
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCc4nnc(C(=O)O)o4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H44N2O5/c1-5-17-21-14-16(31)10-12-28(21,4)20-11-13-27(3)18(7-8-19(27)23(20)24(17)32)15(2)6-9-22-29-30-25(35-22)26(33)34/h15-21,23-24,31-32H,5-14H2,1-4H3,(H,33,34)/t15-,16-,17-,18?,19?,20?,21+,23?,24?,27-,28-/m1/s1
InChIKeyQLJUASFZHQEHPE-HLTDKNRHSA-N
XLogP4.96
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-[(3R)-3-[(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]butoxy]-1,3-oxazole-2-carboxylic acid
CID 152785617
(4R)-4-[(3R,6R,7R,9S,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]pentanoic acid
CID 129126625
(4R)-4-[(3R,5S,6S,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]pentanoic acid
CID 164776649
(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-[(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]pentanoic acid
CID 25217836
(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
(4R)-4-[(3R,6R,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]pentanoic acid
CID 130449914
(6R)-6-[(3R,5S,6R,7R,10S,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]heptanoic acid
CID 118549200
(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)-3-[(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]butyl]urea
CID 121369761
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1C(O)C2C3CCC([C@H](C)CCc4nnc(C(=O)O)o4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is QLJUASFZHQEHPE-HLTDKNRHSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-5-17-21-14-16(31)10-12-28(21,4)20-11-13-27(3)18(7-8-19(27)23(20)24(17)32)15(2)6-9-22-29-30-25(35-22)26(33)34/h15-21,23-24,31-32H,5-14H2,1-4H3,(H,33,34)/t15-,16-,17-,18?,19?,20?,21+,23?,24?,27-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134319336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).