Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-oxooleana-2,9(11)-dien-28-oate

ID: ALA2376195

PubChem CID: 73350386

Max Phase: Preclinical

Molecular Formula: C37H57BO5

Molecular Weight: 592.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[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/C37H57BO5/c1-30(2)17-19-37(29(40)41-12)20-18-36(11)28(23(37)22-30)24(39)21-26-34(9)15-14-27(38-42-32(5,6)33(7,8)43-38)31(3,4)25(34)13-16-35(26,36)10/h14,21,23,25,28H,13,15-20,22H2,1-12H3/t23-,25-,28-,34-,35+,36+,37-/m0/s1

Standard InChI Key:  RSHJCMDSROQTQR-MCLIAAICSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2376195

   methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-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: 592.67

Molecular Weight (Monoisotopic): 592.4299

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