Cholestenyl butyrate
PubChem CID: 525278
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| Compound Synonyms | Cholestenyl butyrate, ChemDiv1_018996, Cholest-5-en-3-yl butanoate, DivK1c_003780, SCHEMBL12290963, HMS640P10, DTXSID20862107, AKOS000506972, AKOS021983303, CDS1_002740, DB-052075, SR-01000390347, SR-01000390347-1, (3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl butyrate, 9A,11A-DIMETHYL-1-(6-METHYLHEPTAN-2-YL)-1H,2H,3H,3AH,3BH,4H,6H,7H,8H,9H,9AH,9BH,10H,11H,11AH-CYCLOPENTA[A]PHENANTHREN-7-YL BUTANOATE |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDZWMVGDHGMFR-UHFFFAOYSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -7.385 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.7 |
| Compound Name | Cholestenyl butyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.346381000000003 |
| Inchi | InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3 |
| Smiles | CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients