(1S,4aS)-6-[(4bS,8S)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 5319165
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS)-6-[(4bS,8S)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C40H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITNCNPITYLLMNG-QTHZTSAISA-N |
| Fcsp3 | 0.65 |
| Logs | -3.21 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.898 |
| Compound Name | (1S,4aS)-6-[(4bS,8S)-8-carboxy-2-hydroxy-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 630.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.015212678260873 |
| Inchi | InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46)/t29?,30?,37-,38-,39+,40+/m1/s1 |
| Smiles | CC(C)C1=C(C(=CC2=C1CCC3[C@@]2(CCC[C@]3(C)C(=O)O)C)C4=CC5=C(CCC6[C@@]5(CCC[C@]6(C)C(=O)O)C)C(=C4O)C(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients