(5R,8S,9S,10S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(4S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5317261
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5R,8S,9S,10S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(4S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNOSJVWYGXOFRP-UDMKZAHLSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (5R,8S,9S,10S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(4S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.971695000000002 |
| Inchi | InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17?,20?,21-,22-,24-,25?,28-,29-,30-/m0/s1 |
| Smiles | CC(C[C@@H](C(C(C)(C)O)O)O)C1=C2CC([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients