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CAS 11033-64-0 N-deacetyllappaconitine molecular structure lightbox
CAS RN: 11033-64-0

N-deacetyllappaconitine

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  • Product code: starshine_CAS11033-64-0
  • Purity/Analytical Methods: >99.0%
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11033-64-0 / [(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

N-Deacetyllappaconitine | RefChem:163192 | ((2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl) 2-aminobenzoate

Standard CAS: 11033-64-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
11033-64-0
Multi CAS
Yes
Molecular Formula
C30H42N2O7
Molecular Weight
542.700000
Exact Mass
542.299202
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)OC)OC(=O)C7=CC=CC=C7N
InChI
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23+,24?,25+,27-,28+,29?,30+/m1/s1
InChIKey
VSUODASNSRJNCP-WGVBKJPXSA-N
Synonyms
N-Deacetyllappaconitine RefChem:163192 ((2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-13-yl) 2-aminobenzoate Lappaconitine, deacetyl- 4-Anthraniloyllappaconine

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
141.8
TPSA
123.71

LogP / Solubility

WLOGP
1.85
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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