Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oate

ID: ALA2376089

PubChem CID: 72197087

Max Phase: Preclinical

Molecular Formula: C37H59BO4

Molecular Weight: 578.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C37H59BO4/c1-30(2)19-21-37(29(39)40-12)22-20-35(10)24(25(37)23-30)13-14-27-34(9)17-16-28(38-41-32(5,6)33(7,8)42-38)31(3,4)26(34)15-18-36(27,35)11/h13,16,25-27H,14-15,17-23H2,1-12H3/t25-,26-,27+,34-,35+,36+,37-/m0/s1

Standard InChI Key:  HRPUAXMEELHZQH-HYSNQHMYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2376089

   methyl (4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.69

Molecular Weight (Monoisotopic): 578.4506

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Moreira VM, Salvador JA, Simões S, Destro F, Gavioli R..  (2013)  Novel oleanolic vinyl boronates: synthesis and antitumor activity.,  63  [PMID:23455056] [10.1016/j.ejmech.2013.01.040]

Source

Source(1):

• Scientific Literature