Cyclo-(D-Leu-Gly-L-Tyr-L-Val-Gly-S-O-Leu)
PubChem CID: 24178774
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| Compound Synonyms | 1962-A, (3R,9S,12S,18S)-9-[(4-hydroxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone, (3R,9S,12S,18S)-9-((4-hydroxyphenyl)methyl)-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone, 1962A peptide, CHEMBL404847, CHEBI:205894, cyclo-(D-Leu-Gly-L-Tyr-L-Val-Gly-S-O-Leu) |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,9S,12S,18S)-9-[(4-hydroxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H45N5O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHTLEEMONFFJCU-LNEBKTTKSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.165 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.104 |
| Compound Name | Cyclo-(D-Leu-Gly-L-Tyr-L-Val-Gly-S-O-Leu) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 603.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 603.327 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 603.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.197901213953491 |
| Inchi | InChI=1S/C30H45N5O8/c1-16(2)11-22-30(42)43-23(12-17(3)4)28(40)32-15-25(38)35-26(18(5)6)29(41)34-21(27(39)31-14-24(37)33-22)13-19-7-9-20(36)10-8-19/h7-10,16-18,21-23,26,36H,11-15H2,1-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,41)(H,35,38)/t21-,22+,23-,26-/m0/s1 |
| Smiles | CC(C)C[C@@H]1C(=O)O[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC2=CC=C(C=C2)O)C(C)C)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kandelia Rheedii (Plant) Rel Props:Reference: