(1R,3aR,5aR,5bS,7aR,9R,11aR,11bS,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
PubChem CID: 163045537
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aR,5aR,5bS,7aR,9R,11aR,11bS,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.5 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZKZWFVXLFHXFB-OODYEAGWSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.849 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.657 |
| Compound Name | (1R,3aR,5aR,5bS,7aR,9R,11aR,11bS,13aS,13bS)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.3051524 |
| Inchi | InChI=1S/C29H48O/c1-18(2)19-10-14-27(5)15-11-21-20(25(19)27)8-9-23-28(21,6)16-12-22-26(3,4)24(30)13-17-29(22,23)7/h19-25,30H,1,8-17H2,2-7H3/t19-,20-,21+,22-,23-,24+,25+,27+,28-,29-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@H]3CC2)(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Poa Sphondylodes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Source_db:cmaup_ingredients