ID: ALA5277450

Max Phase: Preclinical

Molecular Formula: C36H58O9

Molecular Weight: 634.85

Representations

Canonical SMILES:  C/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C

Standard InChI:  InChI=1S/C36H58O9/c1-11-21(4)33-25(8)17-24(7)29(38)18-28(37)23(6)16-20(3)15-19(2)13-12-14-22(5)34(26(9)35(42)44-33)45-36-32(41)31(40)30(39)27(10)43-36/h11-14,16-17,19,23,25-34,36-41H,15,18H2,1-10H3/b13-12+,20-16+,21-11+,22-14+,24-17+/t19-,23+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,36-/m0/s1

Standard InChI Key:  UYWSSVKKYIIOCY-JOGFMQJHSA-N

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

Properties

Molecular Weight: 634.85

Molecular Weight (Monoisotopic): 634.4081

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 145.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: 2.29

References

1. Lu S, Zhou T, Fukaya K, Harunari E, Oku N, Urabe D, Igarashi Y..  (2022)  Krasilnikolides A and B and Detalosylkrasilnikolide A, Cytotoxic 20-Membered Macrolides from the Genus Krasilnikovia: Assignment of Anomeric Configuration by J-Based Configuration Analysis.,  85  (12.0): [PMID:36482689] [10.1021/acs.jnatprod.2c00781]

Source

Source(1):

• Scientific Literature