(1R,3aS,5S,5aR,5bS,7aS,8S,9R,11aR,11bR,13aS,13bS)-9-hydroxy-5,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,8-dicarboxylic acid
PubChem CID: 163043024
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3aS,5S,5aR,5bS,7aS,8S,9R,11aR,11bR,13aS,13bS)-9-hydroxy-5,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZRAEABBGSAANR-OLWGDLAQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.192 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.228 |
| Compound Name | (1R,3aS,5S,5aR,5bS,7aS,8S,9R,11aR,11bR,13aS,13bS)-9-hydroxy-5,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.271096600000002 |
| Inchi | InChI=1S/C30H46O5/c1-16(2)18-9-14-30(26(34)35)15-17(3)23-19(24(18)30)7-8-20-27(4)13-11-22(31)29(6,25(32)33)21(27)10-12-28(20,23)5/h17-24,31H,1,7-15H2,2-6H3,(H,32,33)(H,34,35)/t17-,18-,19-,20-,21-,22+,23+,24+,27+,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1C[C@]2(CC[C@H]([C@@H]2[C@@H]3[C@@H]1[C@@]4(CC[C@H]5[C@@]([C@@H]4CC3)(CC[C@H]([C@@]5(C)C(=O)O)O)C)C)C(=C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Dendo (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients