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CAS 152580-79-5 CLINODISIDE A molecular structure lightbox
CAS RN: 152580-79-5

CLINODISIDE A

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7 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260216 100mg Out of stock Inquiry
Batchno.20250914 10mg In stock Shanghai Inquiry
Batchno.20250417 250mg Out of stock Inquiry
Batchno.20260606 25mg In stock Shanghai Inquiry
Batchno.20260428 50mg In stock Shanghai Inquiry
Batchno.20251220 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260322 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS152580-79-5
  • Purity/Analytical Methods: >99.0%
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152580-79-5 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 152580-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152580-79-5
Multi CAS
No
Molecular Formula
C48H78O18
Molecular Weight
943.100000
Exact Mass
942.518816
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C48H78O18/c1-22-31(54)38(65-40-36(59)34(57)32(55)25(18-49)62-40)39(66-41-37(60)35(58)33(56)26(19-50)63-41)42(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
InChIKey
CXSXBHMYYCPTHP-QZXFRBLOSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
18
H-bond donors
12
Molar refractivity
231.4
TPSA
298.14

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.35
XLogP3
0.9
Consensus LogP
0.02
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
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)
-8.82

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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