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(1alpha,3beta)-17-[3-(4-Hydroxy-4-methylpentyl)phenyl]-9,10-secoandrosta-5,7,10(19),16-tetraen-1,3-diol ID: ALA3359605
PubChem CID: 118723730
Max Phase: Preclinical
Molecular Formula: C31H42O3
Molecular Weight: 462.67
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C(c4cccc(CCCC(C)(C)O)c4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C31H42O3/c1-21-24(19-26(32)20-29(21)33)13-12-23-11-7-17-31(4)27(23)14-15-28(31)25-10-5-8-22(18-25)9-6-16-30(2,3)34/h5,8,10,12-13,15,18,26-27,29,32-34H,1,6-7,9,11,14,16-17,19-20H2,2-4H3/b23-12+,24-13-/t26-,27+,29+,31+/m1/s1
Standard InChI Key: OSFWKFCDNSZCKE-QUHRQYLPSA-N
Molfile:
RDKit 2D
35 38 0 0 0 0 0 0 0 0999 V2000
20.4876 -2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7818 -2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4921 -2.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8852 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8852 -8.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5905 -8.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2958 -8.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2958 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5905 -6.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1781 -8.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0029 -8.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0047 -6.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5905 -6.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2982 -5.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2982 -4.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3046 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5951 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5914 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0105 -3.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0068 -4.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7775 -4.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2575 -3.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7834 -3.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0025 -2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0375 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8390 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0950 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5507 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7470 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4947 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0025 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8952 -1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4390 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2392 -1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5266 -3.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
4 9 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
5 10 1 6
7 11 1 1
8 12 2 0
9 13 2 0
13 14 1 0
14 15 2 0
15 20 1 0
15 18 1 0
19 16 1 0
16 17 1 0
17 18 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 19 1 0
19 24 1 1
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 1 0
23 25 1 0
20 31 1 6
27 32 1 0
32 33 1 0
33 34 1 0
34 2 1 0
2 35 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 462.67Molecular Weight (Monoisotopic): 462.3134AlogP: 6.30#Rotatable Bonds: 6Polar Surface Area: 60.69Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.00CX LogD: 5.00Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.46Np Likeness Score: 2.10
References 1. Liu C, Zhao GD, Mao X, Suenaga T, Fujishima T, Zhang CM, Liu ZP.. (2014) Synthesis and biological evaluation of 1α,25-dihydroxyvitamin D3 analogues with aromatic side chains attached at C-17., 85 [PMID:25127149 ] [10.1016/j.ejmech.2014.08.031 ]