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CAS 30244-37-2 1-HYDROXYBACCATIN I molecular structure lightbox
CAS RN: 30244-37-2

1-HYDROXYBACCATIN I

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Batchno.20260315 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS30244-37-2
  • Purity/Analytical Methods: >99.0%
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30244-37-2 / (2',5',9',10',13'-pentaacetyloxy-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl) acetate

Standard CAS: 30244-37-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30244-37-2
Multi CAS
Yes
Molecular Formula
C32H44O14
Molecular Weight
652.700000
Exact Mass
652.273106
InChI
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3
InChIKey
LUTPIRPNUNHFEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
1
Molar refractivity
154.27
TPSA
190.56

LogP / Solubility

WLOGP
1.86
MLOGP
1.69
XLogP3
0.6
Consensus LogP
1.38
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

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)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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