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CAS 60124-17-6 WITHASTRAMONOLIDE, 12-DEOXY-(SH) molecular structure lightbox
CAS RN: 60124-17-6

WITHASTRAMONOLIDE, 12-DEOXY-(SH)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS60124-17-6
  • Purity/Analytical Methods: >99.0%
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60124-17-6 / (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Standard CAS: 60124-17-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60124-17-6
Multi CAS
Yes
Molecular Formula
C28H38O6
Molecular Weight
470.600000
Exact Mass
470.266839
InChI
InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey
AWVMHXZWAKRDGG-MEBIVHGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
124.46
TPSA
96.36

LogP / Solubility

WLOGP
3.35
MLOGP
2.98
XLogP3
4
Consensus LogP
3.44
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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