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CAS 159858-85-2 Polypodine B 20,22-acetonide molecular structure lightbox
CAS RN: 159858-85-2

Polypodine B 20,22-acetonide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS159858-85-2
  • Purity/Analytical Methods: >99.0%
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159858-85-2 / (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Standard CAS: 159858-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159858-85-2
Multi CAS
No
Molecular Formula
C30H48O8
Molecular Weight
536.700000
Exact Mass
536.334918
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)O
InChI
InChI=1S/C30H48O8/c1-24(2,34)11-10-23-28(7,38-25(3,4)37-23)21-9-13-29(35)18-14-22(33)30(36)16-20(32)19(31)15-27(30,6)17(18)8-12-26(21,29)5/h14,17,19-21,23,31-32,34-36H,8-13,15-16H2,1-7H3/t17-,19-,20+,21-,23+,26+,27+,28+,29+,30+/m0/s1
InChIKey
HZCBCWUIZCCMEB-HUSZLGJPSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
139.87
TPSA
136.68

LogP / Solubility

WLOGP
2.77
MLOGP
2.48
XLogP3
1.3
Consensus LogP
2.18
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.03

Drug-likeness / Medicinal Chemistry

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

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