(2S,3R,5R,10R,13R)-17-[(2R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID: 5318966
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,5R,10R,13R)-17-[(2R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C29H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIQDSODCPIIBBH-OWQLDQOQSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.217 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.933 |
| Compound Name | (2S,3R,5R,10R,13R)-17-[(2R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.385415200000002 |
| Inchi | InChI=1S/C29H48O7/c1-7-16(25(2,3)34)12-24(33)28(6,35)23-9-11-29(36)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h13,16-17,19,21-24,31-36H,7-12,14-15H2,1-6H3/t16?,17?,19-,21+,22-,23?,24?,26+,27+,28+,29?/m0/s1 |
| Smiles | CCC(CC([C@@](C)(C1CCC2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients