(1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one
PubChem CID: 162911436
Connections displayed (default: 10).
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| Topological Polar Surface Area | 81.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C27H41NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKKWMLFTHMABAU-KVTZJQPTSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.831 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.493 |
| Compound Name | (1S,2S,6S,9S,10S,11R,12S,14R,15R,23R,24S)-10,12,14-trihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-18-en-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.304 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 443.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8693936000000013 |
| Inchi | InChI=1S/C27H41NO4/c1-15-4-7-23-26(3,31)24-18(14-28(23)13-15)20-11-21-19(27(20,32)12-22(24)30)6-5-16-10-17(29)8-9-25(16,21)2/h10,15,18-24,30-32H,4-9,11-14H2,1-3H3/t15-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@]4([C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)O)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients