ID: ALA2376774

Max Phase: Preclinical

Molecular Formula: C34H52O7

Molecular Weight: 572.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C34H52O7/c1-20-11-16-34(28(37)38)18-17-31(6)23(27(34)33(20,8)39)9-10-25-29(4)14-13-26(41-22(3)36)30(5,19-40-21(2)35)24(29)12-15-32(25,31)7/h9,20,24-27,39H,10-19H2,1-8H3,(H,37,38)/t20-,24-,25-,26+,27-,29+,30+,31-,32-,33-,34+/m1/s1

Standard InChI Key:  OWEFAQRLXAATCI-QFROITSKSA-N

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

Properties

Molecular Weight: 572.78

Molecular Weight (Monoisotopic): 572.3713

AlogP: 6.32

#Rotatable Bonds: 4

Polar Surface Area: 110.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.64

CX Basic pKa:

CX LogP: 4.95

CX LogD: 2.26

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: 3.09

References

1. He YF, Nan ML, Sun JM, Meng ZJ, Li W, Zhang M..  (2013)  Design, synthesis and cytotoxicity of cell death mechanism of rotundic acid derivatives.,  23  (9): [PMID:23558236] [10.1016/j.bmcl.2013.03.005]

Source

Source(1):

• Scientific Literature