(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,21R,22S,23R)-9-hydroxy-6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID: 15598293
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,21R,22S,23R)-9-hydroxy-6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDZJXGADUBRLJZ-NMGCAHQKSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.749 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.009 |
| Compound Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,21R,22S,23R)-9-hydroxy-6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.847002800000002 |
| Inchi | InChI=1S/C30H46O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-23,31H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5[C@H]7[C@@H]([C@@]4([C@@H]2[C@H]1C)OC3=O)O7)(CC[C@@H](C6(C)C)O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eriostemon Brucei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Cantleyana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Source_db:cmaup_ingredients