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CAS 6879-01-2 tuberostemonine molecular structure lightbox
CAS RN: 6879-01-2

tuberostemonine

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250903 100mg In stock Shanghai Inquiry
Batchno.20260316 250mg In stock Shanghai Inquiry
Batchno.20251030 25mg In stock Shanghai Inquiry
Batchno.20260521 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS6879-01-2
  • Purity/Analytical Methods: >99.0%
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6879-01-2 / (1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

Standard CAS: 6879-01-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6879-01-2
Multi CAS
Yes
Molecular Formula
C22H33NO4
Molecular Weight
375.500000
Exact Mass
375.240959
InChI
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
InChIKey
GYOGHROCTSEKDY-JJDZUBOLSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.71
TPSA
55.84

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
3.9
Consensus LogP
3.19
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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