Segetalin F
PubChem CID: 44415652
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| Compound Synonyms | SEGETALIN F, (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-(4-aminobutyl)-24-benzyl-6,9,15,21-tetrakis(hydroxymethyl)-12-((4-hydroxyphenyl)methyl)-18-methyl-1,4,7,10,13,16,19,22,25-nonazabicyclo(25.3.0)triacontane-2,5,8,11,14,17,20,23,26-nonone, (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-(4-aminobutyl)-24-benzyl-6,9,15,21-tetrakis(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-18-methyl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone, CHEMBL377019 |
|---|---|
| Topological Polar Surface Area | 380.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-(4-aminobutyl)-24-benzyl-6,9,15,21-tetrakis(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-18-methyl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C44H62N10O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYSGNPGQHBJPMD-FDOKFPFMSA-N |
| Fcsp3 | 0.5227272727272727 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Segetalin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.445 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 954.445 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 955.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.86841143529412 |
| Inchi | InChI=1S/C44H62N10O14/c1-24-36(60)50-32(21-56)41(65)48-29(19-26-12-14-27(59)15-13-26)37(61)52-34(23-58)42(66)53-33(22-57)40(64)47-28(10-5-6-16-45)44(68)54-17-7-11-35(54)43(67)49-30(18-25-8-3-2-4-9-25)38(62)51-31(20-55)39(63)46-24/h2-4,8-9,12-15,24,28-35,55-59H,5-7,10-11,16-23,45H2,1H3,(H,46,63)(H,47,64)(H,48,65)(H,49,67)(H,50,60)(H,51,62)(H,52,61)(H,53,66)/t24-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC3=CC=CC=C3)CCCCN)CO)CO)CC4=CC=C(C=C4)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients