methyl (1R,3aS,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID: 21672694
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,3aS,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYVYVSDVVCCWKV-HCMYPKGDSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.613 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.226 |
| Compound Name | methyl (1R,3aS,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4225694 |
| Inchi | InChI=1S/C31H50O4/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25+,28-,29+,30+,31-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Koompassia Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Maytenus Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mollinedia Costaricensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pluchea Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Podolepis Longipedata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sindora Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients