[(3S,4aR,5R,6aR,9R,10R,11aR)-10-acetyloxy-3-[(1R)-1-bromo-2-hydroxyethyl]-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate
PubChem CID: 21773166
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,5R,6aR,9R,10R,11aR)-10-acetyloxy-3-[(1R)-1-bromo-2-hydroxyethyl]-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C38H63BrO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFROHBBVEXISDY-VPZGYXPTSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -7.263 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.858 |
| Compound Name | [(3S,4aR,5R,6aR,9R,10R,11aR)-10-acetyloxy-3-[(1R)-1-bromo-2-hydroxyethyl]-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.381 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 695.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.222284000000002 |
| Inchi | InChI=1S/C38H63BrO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)45-33-22-27(2)31-23-32(42)29-24-37(4,35(39)26-40)21-20-30(29)38(31,5)25-34(33)44-28(3)41/h20,29,31-35,40,42H,2,6-19,21-26H2,1,3-5H3/t29-,31-,32-,33-,34-,35+,37+,38+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C)[C@H]2C[C@H]([C@@H]3C[C@@](CC=C3[C@@]2(C[C@H]1OC(=O)C)C)(C)[C@H](CO)Br)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients