cyclo[Gly-Pro-Pro-Leu-Gly-Pro-Val-Ile-Phe]
PubChem CID: 10033610
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,7S,10S,19S,22S,25S,28S)-28-benzyl-25-[(2S)-butan-2-yl]-10-(2-methylpropyl)-22-propan-2-yl-3,9,12,15,21,24,27,30,33-nonazatetracyclo[31.3.0.03,7.015,19]hexatriacontane-2,8,11,14,20,23,26,29,32-nonone |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C45H67N9O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDBGJJJPTIZFHD-NRZGWQFVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.725 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.677 |
| Compound Name | cyclo[Gly-Pro-Pro-Leu-Gly-Pro-Val-Ile-Phe] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 877.506 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 877.506 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 878.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.030003190476192 |
| Inchi | InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients