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CAS 128585-96-6 pingbeimine C molecular structure lightbox
CAS RN: 128585-96-6

pingbeimine C

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Batchno.20250720 20mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS128585-96-6
  • Purity/Analytical Methods: >99.0%
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128585-96-6 / (1S,2S,6S,9S,10S,11R,12S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

Standard CAS: 128585-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128585-96-6
Multi CAS
No
Molecular Formula
C27H43NO6
Molecular Weight
477.600000
Exact Mass
477.309038
SMILES
C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](CC4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O
InChI
InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+,27?/m0/s1
InChIKey
GNDFCKYSZIORHG-UPVWELEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.96
H-bond acceptors
7
H-bond donors
5
Molar refractivity
124.49
TPSA
121.46

LogP / Solubility

WLOGP
0.94
MLOGP
0.86
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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