(2R,4aS,6aS,12bS,14aS,14bR)-10,11-diacetoxy-2,4a,6a,9,12b,14a-hexamethyl-8-(2-oxopropyl)-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

ID: ALA4295020

Chembl Id: CHEMBL4295020

PubChem CID: 145994013

Max Phase: Preclinical

Molecular Formula: C36H48O7

Molecular Weight: 592.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CC1C=C2[C@@](C)(CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)c2cc(OC(C)=O)c(OC(C)=O)c(C)c21

Standard InChI:  InChI=1S/C36H48O7/c1-20(37)16-24-17-27-34(7,25-18-26(42-22(3)38)30(43-23(4)39)21(2)29(24)25)13-15-36(9)28-19-33(6,31(40)41)11-10-32(28,5)12-14-35(27,36)8/h17-18,24,28H,10-16,19H2,1-9H3,(H,40,41)/t24?,28-,32-,33-,34+,35-,36+/m1/s1

Standard InChI Key:  CKDYDEAGKKCCMK-CJGCVHROSA-N

Alternative Forms

1. Parent:

   

   ALA4295020

   ---

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: 592.77

Molecular Weight (Monoisotopic): 592.3400

AlogP: 7.60

#Rotatable Bonds: 5

Polar Surface Area: 106.97

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.60

CX Basic pKa:

CX LogP: 6.47

CX LogD: 3.74

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 2.03

References

1. Salvador JAR, Leal AS, Valdeira AS, Gonçalves BMF, Alho DPS, Figueiredo SAC, Silvestre SM, Mendes VIS..  (2017)  Oleanane-, ursane-, and quinone methide friedelane-type triterpenoid derivatives: Recent advances in cancer treatment.,  142  [PMID:28754470] [10.1016/j.ejmech.2017.07.013]

Source

Source(1):

• Scientific Literature