[email protected]
CAS 1360547-55-2 Propanoic acid, 2,2-dimethyl-, 1,1′-[6-[10-[bis(1-methylethyl)amino]-13-cyano-1-oxo-9,11-dioxa-2-aza-10-phosphatridec-1-yl]-2′,4,4′,5′,7,7′-hexachloro-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3′,6′-diyl] ester molecular structure lightbox
CAS RN: 1360547-55-2

Propanoic acid, 2,2-dimethyl-, 1,1′-[6-[10-[bis(1-methylethyl)amino]-13-cyano-1-oxo-9,11-dioxa-2-aza-10-phosphatridec-1-yl]-2′,4,4′,5′,7,7′-hexachloro-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3′,6′-diyl] ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250101 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1360547-55-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1360547-55-2 / [2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

Standard CAS: 1360547-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360547-55-2
Multi CAS
No
Molecular Formula
C46H52Cl6N3O10P
Molecular Weight
1050.600000
Exact Mass
1049.149198
SMILES
CC(C)N(C(C)C)P(OCCCCCCNC(=O)C1=CC(=C2C(=C1Cl)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Cl)OC(=O)C(C)(C)C)Cl)Cl)OC(=O)C(C)(C)C)Cl)OC2=O)Cl)OCCC#N
InChI
InChI=1S/C46H52Cl6N3O10P/c1-23(2)55(24(3)4)66(61-19-15-16-53)60-18-14-12-11-13-17-54-40(56)25-20-28(47)31-32(33(25)50)46(65-41(31)57)26-21-29(48)38(63-42(58)44(5,6)7)34(51)36(26)62-37-27(46)22-30(49)39(35(37)52)64-43(59)45(8,9)10/h20-24H,11-15,17-19H2,1-10H3,(H,54,56)
InChIKey
RDZTYXJTMDFAOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
12
H-bond donors
1
Molar refractivity
256.9
TPSA
162.72

LogP / Solubility

WLOGP
13.66
MLOGP
12.12
XLogP3
12.2
Consensus LogP
12.66
Log S (ESOL)
-14.04
Class (ESOL)
Insoluble
Log S (Ali)
-18.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Customers Also Viewed

Get In Touch

Contact Us