(3S,6S,9R,12S,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID: 162876006
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6S,9R,12S,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C34H53N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVPYLVISSBODEY-MKCNVSSZSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.154 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.332 |
| Compound Name | (3S,6S,9R,12S,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 643.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 643.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 643.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.429242939130438 |
| Inchi | InChI=1S/C34H53N5O7/c1-8-9-13-22(6)27-18-28(40)35-19-29(41)39-30(21(4)5)33(44)37-25(16-20(2)3)32(43)36-23(7)31(42)38-26(34(45)46-27)17-24-14-11-10-12-15-24/h10-12,14-15,20-23,25-27,30H,8-9,13,16-19H2,1-7H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H,39,41)/t22-,23-,25+,26-,27-,30-/m0/s1 |
| Smiles | CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients