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CAS 107668-79-1 Bulleyaconitine A molecular structure lightbox
CAS RN: 107668-79-1

Bulleyaconitine A

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5 package records2 with current stock2 grade groups
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Batchno.20250712 100mg Out of stock Inquiry
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Batchno.20260310 50mg In stock Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS107668-79-1
  • Purity/Analytical Methods: >99.0%
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107668-79-1 / [(1S,2R,3R,4R,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

DTXSID80910471 | 20-ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate | RefChem:1064899

Standard CAS: 107668-79-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107668-79-1
Multi CAS
Yes
Molecular Formula
C35H49NO10
Molecular Weight
643.800000
Exact Mass
643.335647
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33-,34-,35+/m1/s1
InChIKey
GAZDXIGXYWVWQX-NWDFBOQYSA-N
Synonyms
DTXSID80910471 20-ethyl-13-hydroxy-1,6,16-trimethoxy-14-(4-methoxybenzoyl)-4-(methoxymethyl)aconitan-8-yl acetate RefChem:1064899 DTXCID901339518 [11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
1
Molar refractivity
164.24
TPSA
122.22

LogP / Solubility

WLOGP
2.72
MLOGP
2.44
XLogP3
2.2
Consensus LogP
2.45
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300+H330 (50%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501

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