This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Hyptadienic acid

PubChem CID: 14605533

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Hyptadienic acid, 128397-09-1, (3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid, Benzo[3,4]-18-norandrosta-3,5,15-triene-3(2'H)-carboxylic acid, 3',4',5',6'-tetrahydro-3'-hydroxy-15-(hydroxymethyl)-3',4',9,14,17,17-hexamethyl-, (3beta,3'alpha,4beta,4'alpha,8alpha,9beta,10alpha,13alpha,14beta)-, Coleonolic acid, hyptasienic acid, CHEMBL1164447, DTXSID701316623, A(1)-Norursa-2,12-dien-28-oic acid, 19-hydroxy-2-(hydroxymethyl)-, (+)-Hyptadienic acid, Coleonolic acid, HY-N4024, AKOS026674266, DA-62444, FS-10285, CS-0024468, (3AS,5AR,5BS,7AS,10R,11R,11AS,13AS,13BS)-11-HYDROXY-1-(HYDROXYMETHYL)-3,3,5A,5B,10,11,13B-HEPTAMETHYL-3AH,4H,5H,6H,7H,8H,9H,10H,11AH,13H,13AH-CYCLOPENTA[A]CHRYSENE-7A-CARBOXYLIC ACID
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles OCC=CC[C@H][C@@]5C)[C@H]CC=C[C@@][C@@]6CC%10))C))C)CC[C@@][C@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))))C)C
Heavy Atom Count 34.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Classyfire Subclass Steroid acids
Isotope Atom Count 0.0
Molecular Complexity 978.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.3
Gsk 4 400 Rule False
Molecular Formula C30H46O4
Scaffold Graph Node Bond Level C1=CC2C(C1)CCC1C3CCC4CCCCC4C3=CCC21
Prediction Swissadme 0.0
Inchi Key YFLYOZWZPSYMPX-DCLYBNOZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8333333333333334
Logs -4.261
Rotatable Bond Count 2.0
Logd 4.066
Synonyms hyptadienic acid
Esol Class Moderately soluble
Functional Groups CC(=O)O, CC=C(C)C, CO
Compound Name Hyptadienic acid
Prediction Hob Swissadme 0.0
Exact Mass 470.34
Formal Charge 0.0
Monoisotopic Mass 470.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 470.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.933802800000002
Inchi InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids