Segetalin A
PubChem CID: 10483858
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| Compound Synonyms | SEGETALIN A, 161875-97-4, Segetalin A Trifluoroacetic Acid Salt, (3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone, DTXSID10440594, Segetalin-A, (3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone, SCHEMBL151176, CHEMBL378333, DTXCID10391416, AKOS040760706, DA-57777, MS-30690, HY-107246, CS-0027754, (3S,6S,9S,15S,20AS)-6-(1H-INDOL-3-YLMETHYL)-3,15-DIISOPROPYL-9-METHYL-TETRADECAHYDROPYRROLO[1,2-A]1,4,7,10,13,16-HEXAAZACYCLOOCTADECANE-1,4,7,10,13,16-HEXONE |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H43N7O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVUZOKYOUUCVBV-WJTDBPPMSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -3.668 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.956 |
| Compound Name | Segetalin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 609.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 609.327 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 609.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.807177236363637 |
| Inchi | InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all