(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 14607933
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| Compound Synonyms | 85797-14-4, DTXSID001316115 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | C/C=C/[C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))O))O))CC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O5 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXUFRIYNOOTWEO-HPPPSGJZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.521 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.238 |
| Synonyms | homodolichosterone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CC(C)=O, CO |
| Compound Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.4895276000000015 |
| Inchi | InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 |
| Smiles | C/C=C(/[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)\C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Cajucara (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all