(1S,3aS,5aR,5bS,7aR,9S,11aR,11bS,13aR,13bS)-3a,5b,8,8,11a,13b-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
PubChem CID: 163087887
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3aS,5aR,5bS,7aR,9S,11aR,11bS,13aR,13bS)-3a,5b,8,8,11a,13b-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.9 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHZDIXMPQGZNSK-KWGWMANWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.742 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.848 |
| Compound Name | (1S,3aS,5aR,5bS,7aR,9S,11aR,11bS,13aR,13bS)-3a,5b,8,8,11a,13b-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.6378198 |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)16-12-21-22(30(20,27)8)9-10-24-28(21,6)17-13-23-26(3,4)25(31)14-18-29(23,24)7/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@]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)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients