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CAS 19022-51-6 ophiobolin C molecular structure lightbox
CAS RN: 19022-51-6

ophiobolin C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19022-51-6
  • Purity/Analytical Methods: >99.0%
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19022-51-6 / (1R,3S,4R,7S,8E,11S,12R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde

Standard CAS: 19022-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19022-51-6
Multi CAS
No
Molecular Formula
C25H38O3
Molecular Weight
386.600000
Exact Mass
386.282095
SMILES
C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@H]1C/C=C(\[C@@H]3[C@H](C2)[C@](CC3=O)(C)O)/C=O)C
InChI
InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19+,20-,21-,23+,24+,25+/m0/s1
InChIKey
PLWMYIADTRHIMY-BNFAVABNSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.76
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
112.76
TPSA
54.37

LogP / Solubility

WLOGP
5.28
MLOGP
4.67
XLogP3
5.3
Consensus LogP
5.08
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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