(4S,4aR,6S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,12,14a-octamethyl-2,3,4,5,6,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydro-1H-picen-6-ol
PubChem CID: 12992663
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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 | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (4S,4aR,6S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,12,14a-octamethyl-2,3,4,5,6,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydro-1H-picen-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 10.1 |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEFBWZAWUMCUGO-ILDLAZRZSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.025 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.977 |
| Compound Name | (4S,4aR,6S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,12,14a-octamethyl-2,3,4,5,6,6a,7,8,9,10,11,12,12a,13,14,14b-hexadecahydro-1H-picen-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.873819000000001 |
| Inchi | InChI=1S/C30H52O/c1-19-12-13-26(4)14-16-30(8)25-22(31)18-28(6)20(2)10-9-11-23(28)27(25,5)15-17-29(30,7)24(26)21(19)3/h19-25,31H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3([C@H]4[C@H](C[C@@]5([C@H](CCC[C@H]5[C@@]4(CC[C@]3([C@@H]2[C@H]1C)C)C)C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients