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CAS 218600-52-3 (4aS,6aR,6bS,13aS,15aR,15bR)-Methyl 2,2,6a,6b,9,9,13a-heptaMethyl-15-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-octadecahydropiceno[2,3-d]isoxazole-4a-carboxylate molecular structure lightbox
CAS RN: 218600-52-3

(4aS,6aR,6bS,13aS,15aR,15bR)-Methyl 2,2,6a,6b,9,9,13a-heptaMethyl-15-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-octadecahydropiceno[2,3-d]isoxazole-4a-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250212 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS218600-52-3
  • Purity/Analytical Methods: >99.0%
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218600-52-3 / methyl (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate

Standard CAS: 218600-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218600-52-3
Multi CAS
No
Molecular Formula
C32H45NO4
Molecular Weight
507.700000
Exact Mass
507.334859
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(CC6=C(C5(C)C)ON=C6)C)C)(C)C)C(=O)OC
InChI
InChI=1S/C32H45NO4/c1-27(2)11-13-32(26(35)36-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19-18-33-37-25(19)28(3,4)22(29)9-10-30(23,31)6/h15,18,20,22,24H,9-14,16-17H2,1-8H3/t20-,22?,24-,29-,30+,31+,32-/m0/s1
InChIKey
OQQKQIDQBNEPBI-MVJVBKJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
5
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
141.66
TPSA
69.4

LogP / Solubility

WLOGP
6.84
MLOGP
6.06
XLogP3
7.2
Consensus LogP
6.7
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
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)
-0.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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