SID11111670

ID: ALA2373633

PubChem CID: 6603973

Max Phase: Preclinical

Molecular Formula: C36H56O8

Molecular Weight: 616.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]21OC(C)=O

Standard InChI:  InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30?,32+,34-,35-,36+/m1/s1

Standard InChI Key:  PHEDXBVPIONUQT-GQPQGOGBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2373633

   Lopac-P-8139

Molecule Features

Natural Product: Yes

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: 616.84

Molecular Weight (Monoisotopic): 616.3975

AlogP: 5.75

#Rotatable Bonds: 15

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.57

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 2.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays