Segetalin B
PubChem CID: 10345235
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| Compound Synonyms | SEGETALIN B, 164991-89-3, (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone, Segetalin-B, SCHEMBL151686, CHEMBL386632, AKOS040760076, DA-77779, MS-29005, HY-107245, CS-0027753, E88615, (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C24H32N6O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBQDUSUKSGAFMN-OACKDKIBSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.246 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.17 |
| Compound Name | Segetalin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.243 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.499739114285715 |
| Inchi | InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C |
| Nring | 3.0 |
| 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