(6aS,13aR)-6,6,12,12-Tetramethyl-1,7-diphenethyl-6a,12-dihydro-6H,13aH-5,11,13-trioxadibenzo[a,g]fluorene-3,9-diol

ID: ALA4878447

PubChem CID: 164628325

Max Phase: Preclinical

Molecular Formula: C38H38O5

Molecular Weight: 574.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2cc(O)cc(CCc3ccccc3)c2C2=C1O[C@H]1c3c(CCc4ccccc4)cc(O)cc3OC(C)(C)[C@@H]21

Standard InChI:  InChI=1S/C38H38O5/c1-37(2)34-33-31-25(17-15-23-11-7-5-8-12-23)19-27(39)21-29(31)43-38(3,4)36(33)41-35(34)32-26(20-28(40)22-30(32)42-37)18-16-24-13-9-6-10-14-24/h5-14,19-22,34-35,39-40H,15-18H2,1-4H3/t34-,35-/m0/s1

Standard InChI Key:  BRLXDHMPJNFESM-PXLJZGITSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878447

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 574.72

Molecular Weight (Monoisotopic): 574.2719

AlogP: 8.11

#Rotatable Bonds: 6

Polar Surface Area: 68.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.13

CX Basic pKa: ┄

CX LogP: 8.42

CX LogD: 8.41

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: 1.22

References

1. Zhang CY, Gao Y, Zhou JC, Xu ZJ, Qiao YN, Zhang JZ, Lou HX..  (2021)  Diverse Prenylated Bibenzyl Enantiomers from the Chinese Liverwort Radula apiculata and Their Cytotoxic Activities.,  84  (5.0): [PMID:33913326] [10.1021/acs.jnatprod.0c01264]

Source

Source(1):

• Scientific Literature