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CAS 187099-99-6 SULFORHODAMINE 101 DHPE molecular structure lightbox
CAS RN: 187099-99-6

SULFORHODAMINE 101 DHPE

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Batchno.20251208 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS187099-99-6
  • Purity/Analytical Methods: >99.0%
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187099-99-6 / N,N-diethylethanamine;5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylsulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate

Standard CAS: 187099-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187099-99-6
Multi CAS
No
Molecular Formula
C74H117N4O14PS2
Molecular Weight
1381.800000
Exact Mass
1380.774534
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CCN(CC)CC
InChI
InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3
InChIKey
DLENCXDZIZEKQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
95
Aromatic heavy atom count
18
Fraction Csp3
0.72
Rotatable bonds
45
H-bond acceptors
15
H-bond donors
2
Molar refractivity
376.54
TPSA
230.45

LogP / Solubility

WLOGP
14.2
MLOGP
12.64
XLogP3
14.2
Consensus LogP
13.68
Log S (ESOL)
-14.53
Class (ESOL)
Insoluble
Log S (Ali)
-21.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.83
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)
-1.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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