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CAS 151513-70-1 1,6-O,O-diacetylbritannilactone molecular structure lightbox
CAS RN: 151513-70-1

1,6-O,O-diacetylbritannilactone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS151513-70-1
  • Purity/Analytical Methods: >99.0%
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151513-70-1 / N-[2-(tert-butylamino)-1-[1-(2-nitrophenyl)sulfonylindol-3-yl]-2-oxoethyl]-1-(2-diazo-3-oxobutanoyl)-3-methyl-N-[[1-(2-nitrophenyl)sulfonylindol-3-yl]methyl]-2-oxopiperidine-3-carboxamide

Standard CAS: 151513-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151513-70-1
Multi CAS
No
Molecular Formula
C46H43N9O13S2
Molecular Weight
994.000000
Exact Mass
993.242175
SMILES
CC(=O)C(=[N+]=[N-])C(=O)N1CCCC(C1=O)(C)C(=O)N(CC2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-])C(C5=CN(C6=CC=CC=C65)S(=O)(=O)C7=CC=CC=C7[N+](=O)[O-])C(=O)NC(C)(C)C
InChI
InChI=1S/C46H43N9O13S2/c1-28(56)39(49-47)42(58)50-24-14-23-46(5,43(50)59)44(60)51(25-29-26-52(33-17-8-6-15-30(29)33)69(65,66)37-21-12-10-19-35(37)54(61)62)40(41(57)48-45(2,3)4)32-27-53(34-18-9-7-16-31(32)34)70(67,68)38-22-13-11-20-36(38)55(63)64/h6-13,15-22,26-27,40H,14,23-25H2,1-5H3,(H,48,57)
InChIKey
VQQNHJXHAIFTAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
30
Fraction Csp3
0.26
Rotatable bonds
14
H-bond acceptors
15
H-bond donors
1
Molar refractivity
249.79
TPSA
304.68

LogP / Solubility

WLOGP
5.29
MLOGP
4.75
XLogP3
5.9
Consensus LogP
5.31
Log S (ESOL)
-8.73
Class (ESOL)
Insoluble
Log S (Ali)
-11.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.19
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)
-5.03

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

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