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CAS 1360-76-5 ranaconitine molecular structure lightbox
CAS RN: 1360-76-5

ranaconitine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260612 10mg / 50mg / 100mg Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: starshine_CAS1360-76-5
  • Purity/Analytical Methods: >99.0%
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1360-76-5 / [(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate

Standard CAS: 1360-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360-76-5
Multi CAS
No
Molecular Formula
C32H44N2O9
Molecular Weight
600.700000
Exact Mass
600.304681
SMILES
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
InChI
InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21+,22+,23-,24+,25+,27?,28-,29?,30+,31?,32+/m1/s1
InChIKey
XTSVKUJYTUPYRJ-QQHZJSBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
4
Molar refractivity
153.16
TPSA
147.02

LogP / Solubility

WLOGP
1.34
MLOGP
1.22
XLogP3
0.5
Consensus LogP
1.02
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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