(3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 44478678
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| Compound Synonyms | CHEMBL1080795 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRWQHGRXPQWINO-GSNUFDMHSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9359144000000015 |
| Inchi | InChI=1S/C30H48O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,14,20-21,24-26,31-32H,1,9,11-13,15-18H2,2-8H3/t20-,21-,24+,25-,26-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](CC[C@H](C(=C)C)O)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients