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CAS 1207441-49-3 Ergosta-8(14),22-dien-3-ol, 5,6-epoxy-7-methoxy-, (3β,5α,6α,7α,22E)- molecular structure lightbox
CAS RN: 1207441-49-3

Ergosta-8(14),22-dien-3-ol, 5,6-epoxy-7-methoxy-, (3β,5α,6α,7α,22E)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260401 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1207441-49-3
  • Purity/Analytical Methods: >99.0%
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1207441-49-3 / (1S,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol

7alpha-Methoxy-5alpha,6alpha-epoxyergosta-8(14),22-dien-3beta-ol | AKOS040762551 | F94022

Standard CAS: 1207441-49-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207441-49-3
Multi CAS
Yes
Molecular Formula
C29H46O3
Molecular Weight
442.700000
Exact Mass
442.344695
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3OC)O5)O)C
InChI
InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31-7/h8-9,17-21,23,25-26,30H,10-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,23-,25-,26-,27+,28+,29-/m0/s1
InChIKey
BJTPDQYXZBBHFO-MCNHYONISA-N
Synonyms
7alpha-Methoxy-5alpha,6alpha-epoxyergosta-8(14),22-dien-3beta-ol AKOS040762551 F94022 7??-Methoxy-5??,6??-epoxyergosta-8(14),22-dien-3??-ol

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.25
TPSA
41.99

LogP / Solubility

WLOGP
6.31
MLOGP
5.58
XLogP3
5.7
Consensus LogP
5.86
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.94

Drug-likeness / Medicinal Chemistry

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

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