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Alpha-zeorin ID: ALA5316204
Max Phase: Preclinical
Molecular Formula: C30H52O2
Molecular Weight: 444.74
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(O)[C@H]1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C
Standard InChI: InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20?,21-,22?,23?,24-,27-,28+,29+,30+/m0/s1
Standard InChI Key: KYBLAIAGFNCVHL-GVXYRSJCSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
-3.6044 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 -0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -2.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 1.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 1.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 1.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 0.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 -1.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 -2.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 6 1 0
5 7 1 0
8 7 1 0
9 8 1 0
10 9 1 0
4 10 1 0
10 11 1 6
8 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
7 15 1 0
13 16 1 0
17 16 1 0
18 17 1 0
19 18 1 0
12 19 1 0
17 20 1 0
21 20 1 0
22 21 1 0
16 22 1 0
20 23 1 6
23 24 1 0
23 25 1 0
23 26 1 0
16 27 1 6
12 28 1 6
8 29 1 1
5 30 1 1
4 31 1 6
3 32 1 0
3 33 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 444.74Molecular Weight (Monoisotopic): 444.3967AlogP: 7.22#Rotatable Bonds: 1Polar Surface Area: 40.46Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 6.32CX LogD: 6.32Aromatic Rings: ┄Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: 2.82