Primary record
Nae-3,7,12-thca
- CAS
- 832-53-1
- PubChem CID
- 132920
- SMILES
- C[C@H](CCC(=O)NCCN)[C@@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
- Molecular Formula
- C26H46N2O4
- Molecular Weight
- 450.664
- Exact Mass
- 450.3458
- InChI
- InChI=1S/C26H46N2O4/c1-15(4-7-23(32)28-11-10-27)18-5-6-19-24-20(14-22(31)26(18,19)3)25(2)9-8-17(29)12-16(25)13-21(24)30/h15-22,24,29-31H,4-14,27H2,1-3H3,(H,28,32)/t15-,16+,17-,18+,19+,20+,21-,22+,24+,25+,26-/m1/s1
- InChIKey
- KEMCGGSAAWVSIG-JOTFIPJDSA-N
- LogP
- 2.439
- TPSA
- 115.81
Names and synonyms
- Nae-3,7,12-thca
- AC1L31TR
- KST-1A8448
- AR-1A4817
- CID132920
- (3|A,5|A,7|A,12|A,17|A)-n-(2-aminoethyl)-3,7,12-trihydroxycholan-24-amide
- 832-53-1
- (4R)-N-(2-aminoethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7,12-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]pentanamide