(2R,4aS,6aS,8aR,12aS,14aS,14bR)-10,10-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 162856204
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4aS,6aS,8aR,12aS,14aS,14bR)-10,10-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLURVDPFXZRKNG-VVWJKDQPSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.691 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.022 |
| Compound Name | (2R,4aS,6aS,8aR,12aS,14aS,14bR)-10,10-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.618852400000002 |
| Inchi | InChI=1S/C30H48O4/c1-24(2)21-9-8-20-19(27(21,5)15-17-30(24,33)34)10-11-29(7)22-18-26(4,23(31)32)13-12-25(22,3)14-16-28(20,29)6/h21-22,33-34H,8-18H2,1-7H3,(H,31,32)/t21-,22+,25+,26+,27+,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(C5(C)C)(O)O)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients