(E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetoxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
PubChem CID: 6479439
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| Compound Synonyms | Garciosaterpene A, (3beta,8alpha,9beta,14beta,24E)-3-(Acetyloxy)dammara-12,24-dien-26-oic acid, (E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetoxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZQCQHGVDKAQIE-FXCZGFCUSA-N |
| Fcsp3 | 0.8125 |
| Logs | -5.415 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.066 |
| Compound Name | (E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetoxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.812637600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(10-9-11-21(2)28(34)35)23-14-18-31(7)24(23)12-13-26-30(6)17-16-27(36-22(3)33)29(4,5)25(30)15-19-32(26,31)8/h11-12,20,23,25-27H,9-10,13-19H2,1-8H3,(H,34,35)/b21-11+/t20-,23-,25+,26+,27+,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@]2(C1=CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients