(1S,3S,4S,5S,6R,8S,9S,10R,11R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,6,11-tetrol
PubChem CID: 162939539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3S,4S,5S,6R,8S,9S,10R,11R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,6,11-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAOPXQYEMSJCAC-DHBBSKIHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.492 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.725 |
| Compound Name | (1S,3S,4S,5S,6R,8S,9S,10R,11R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,6,11-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.456700400000002 |
| Inchi | InChI=1S/C30H52O4/c1-15(2)18(5)16(3)11-17(4)21-9-10-22-20-12-24(32)27-19(6)23(31)13-26(34)30(27,8)28(20)25(33)14-29(21,22)7/h11,15,17-28,31-34H,9-10,12-14H2,1-8H3/b16-11+/t17-,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]([C@]2([C@H]1[C@@H](C[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4[C@H](C)/C=C(\C)/[C@H](C)C(C)C)C)O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients