(3S,10S)-17-[(E)-4,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 5321480
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,10S)-17-[(E)-4,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Is Pains | False |
| Molecular Formula | C27H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZCXTLTUZNOCLH-WLWPNWNDSA-N |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3S,10S)-17-[(E)-4,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 386.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.3346168 |
| Inchi | InChI=1S/C27H46O/c1-18(2)19(3)7-6-8-20-10-12-24-23-11-9-21-17-22(28)13-15-27(21,5)25(23)14-16-26(20,24)4/h6-7,18-25,28H,8-17H2,1-5H3/b7-6+/t19?,20?,21?,22-,23?,24?,25?,26?,27-/m0/s1 |
| Smiles | CC(C)C(C)/C=C/CC1CCC2C1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients