Pseudostellarin D
PubChem CID: 164508
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| Compound Synonyms | Pseudostellarin D, 158335-65-0, Cyclo(gly-pro-leu-ile-leu-gly-tyr), (6S,12S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone, (6S,12S,18S,21S)-15-((2S)-butan-2-yl)-6-((4-hydroxyphenyl)methyl)-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptone, DTXSID20935906, 6-(Butan-2-yl)-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-3,9-bis(2-methylpropyl)-3,6,9,12,15,18,21,22,23,23a-decahydro-19H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-19-one |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6S,12S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C36H55N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEYSUFUZZXZLEV-KBPCQMSISA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -3.323 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.91 |
| Compound Name | Pseudostellarin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 713.411 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 713.411 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 713.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.899496223529414 |
| Inchi | InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)(H,41,51)(H,42,49)/t22-,25-,26-,27-,28-,31?/m0/s1 |
| Smiles | CC[C@H](C)C1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients