(2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-Acetoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b-trimethyl-2-{[(Z)-2-methylbut-2-enoyl]oxy}-8-propyl-2,3,3a,4,5,6,6a,6b,9a,10a-decahydroazuleno[5',4':4,5]furo-[2,3-d]oxazol-3-yl Octanoate

ID: ALA2332552

PubChem CID: 71655742

Max Phase: Preclinical

Molecular Formula: C38H57NO11

Molecular Weight: 703.87

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2N=C(CCC)O[C@]21C

Standard InChI: InChI=1S/C38H57NO11/c1-10-14-15-16-17-20-28(42)46-32-30-29(23(6)31(32)47-34(43)22(5)13-4)33-38(44,37(9)35(48-33)39-26(50-37)18-11-2)25(45-27(41)19-12-3)21-36(30,8)49-24(7)40/h13,25,30-33,35,44H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1

Standard InChI Key: IRMFTWFVMKFFMI-SMLHGJQPSA-N

Molfile:

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M  END

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

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

Calculated Properties

Molecular Weight: 703.87	Molecular Weight (Monoisotopic): 703.3932	AlogP: 5.96	#Rotatable Bonds: 15
Polar Surface Area: 156.25	Molecular Species: NEUTRAL	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.66	CX Basic pKa: ┄	CX LogP: 6.35	CX LogD: 6.35
Aromatic Rings: ┄	Heavy Atoms: 50	QED Weighted: 0.07	Np Likeness Score: 1.88

References

1. Paulsen ES, Villadsen J, Tenori E, Liu H, Bonde DF, Lie MA, Bublitz M, Olesen C, Autzen HE, Dach I, Sehgal P, Nissen P, Møller JV, Schiøtt B, Christensen SB.. (2013) Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase., 56 (9): [PMID:23574308] [10.1021/jm4001083]

(2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-Acetoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b-trimethyl-2-{[(Z)-2-methylbut-2-enoyl]oxy}-8-propyl-2,3,3a,4,5,6,6a,6b,9a,10a-decahydroazuleno[5',4':4,5]furo-[2,3-d]oxazol-3-yl Octanoate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source