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CAS 126722-26-7 Pumiloside molecular structure lightbox
CAS RN: 126722-26-7

Pumiloside

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Batchno.20260117 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS126722-26-7
  • Purity/Analytical Methods: >99.0%
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126722-26-7 / (1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

Standard CAS: 126722-26-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126722-26-7
Multi CAS
No
Molecular Formula
C26H28N2O9
Molecular Weight
512.500000
Exact Mass
512.179480
SMILES
C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
InChI
InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1
InChIKey
ODQBQUXGRYBRTP-FWMZWJSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
127.46
TPSA
161.78

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.15
XLogP3
-0.6
Consensus LogP
-0.32
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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