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CAS 123043-54-9 Bulleyanin molecular structure lightbox
CAS RN: 123043-54-9

Bulleyanin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS123043-54-9
  • Purity/Analytical Methods: >99.0%
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123043-54-9 / [(1R,2S,4R,6S,8S,9R,10S,11R,12R,13R)-6,8,11-triacetyloxy-12-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Standard CAS: 123043-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123043-54-9
Multi CAS
No
Molecular Formula
C28H38O10
Molecular Weight
534.600000
Exact Mass
534.246497
SMILES
CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)OC(=O)C)([C@H]3[C@]14C[C@@H]([C@H]([C@@H]3OC(=O)C)O)C(=C)C4=O)C
InChI
InChI=1S/C28H38O10/c1-12-17-11-28(25(12)34)21(37-15(4)31)9-18-26(6,7)19(35-13(2)29)10-20(36-14(3)30)27(18,8)24(28)23(22(17)33)38-16(5)32/h17-24,33H,1,9-11H2,2-8H3/t17-,18-,19+,20+,21+,22-,23+,24+,27+,28+/m1/s1
InChIKey
UHAGZLPOLNCLEQ-LZHSZMFSSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
1
Molar refractivity
131.01
TPSA
142.5

LogP / Solubility

WLOGP
2.29
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35

Drug-likeness / Medicinal Chemistry

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

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