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CAS 76296-73-6 POLYPHYLLIN B (RG) molecular structure lightbox
CAS RN: 76296-73-6

POLYPHYLLIN B (RG)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250216 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS76296-73-6
  • Purity/Analytical Methods: >99.0%
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76296-73-6 / (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2R,3R,4R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 76296-73-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76296-73-6
Multi CAS
Yes
Molecular Formula
C51H82O20
Molecular Weight
1015.200000
Exact Mass
1014.539945
InChI
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,26+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41?,42-,43-,44-,45?,46+,47-,48+,49+,50+,51-/m1/s1
InChIKey
SPDRGXNPOLRBGD-WSQUGMRWSA-N

Computed Properties

Structural Parameters

Heavy atom count
71
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
10
Molar refractivity
244
TPSA
294.6

LogP / Solubility

WLOGP
0.09
MLOGP
0.18
XLogP3
0.2
Consensus LogP
0.16
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble

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
No
Log Kp (skin permeation)
-8.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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