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CAS 54848-30-5 PROTOGRACILLIN(P) molecular structure lightbox
CAS RN: 54848-30-5

PROTOGRACILLIN(P)

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  • Product code: starshine_CAS54848-30-5
  • Purity/Analytical Methods: >99.0%
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54848-30-5 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 54848-30-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54848-30-5
Multi CAS
Yes
Molecular Formula
C51H84O23
Molecular Weight
1065.200000
Exact Mass
1064.540339
InChI
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,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
GMCGZPQYTRHQRU-DKWQWWTLSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Fraction Csp3
0.96
Rotatable bonds
15
H-bond acceptors
23
H-bond donors
14
Molar refractivity
250.18
TPSA
366.29

LogP / Solubility

WLOGP
-3.01
MLOGP
-2.54
XLogP3
-1.2
Consensus LogP
-2.25
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.89
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
No
Log Kp (skin permeation)
-11.35

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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