Acetic acid (1S,3R,4S,5S,6R,8R,28S,29R,31R,32R)-29-acetoxymethyl-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxa-tricyclo[26.2.2.0(3,8)]dotriacont-17-en-6-ylmethyl ester

ID: ALA5199043

Chembl Id: CHEMBL5199043

PubChem CID: 168286868

Max Phase: Preclinical

Molecular Formula: C34H56O13

Molecular Weight: 672.81

Names and Identifiers

Canonical SMILES:  CC(=O)C[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O

Standard InChI:  InChI=1S/C34H56O13/c1-21(35)19-24-27(38)28(39)32-34(44-24)43-22(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)46-31-25(20-42-23(3)36)45-33(47-32)30(41)29(31)40/h4-5,22,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t22?,24-,25-,27-,28+,29-,30-,31-,32-,33+,34-/m1/s1

Standard InChI Key:  OGTLNEMXOYRAOR-FQTINPIUSA-N

Alternative Forms

1. Parent:

   

   ALA5199043

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 672.81

Molecular Weight (Monoisotopic): 672.3721

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 187.51

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.14

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: ┄

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: 1.49

References

1. Miceli RT, Corr DT, Barroso M, Dogra N, Gross RA..  (2022)  Sophorolipids: Anti-cancer activities and mechanisms.,  65  [PMID:35526504] [10.1016/j.bmc.2022.116787]

Source

Source(1):

• Scientific Literature