(3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 162977998
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 | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.3 |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPRWWANUPMYKMF-DCTZZTOWSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -6.286 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.928 |
| Compound Name | (3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.266353200000001 |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26-,27-,28+,29-/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients