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CAS 1623405-28-6 Celosin H molecular structure lightbox
CAS RN: 1623405-28-6

Celosin H

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 10mg / 20mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1623405-28-6
  • Purity/Analytical Methods: >99.0%
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1623405-28-6 / (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Standard CAS: 1623405-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1623405-28-6
Multi CAS
No
Molecular Formula
C47H72O20
Molecular Weight
957.100000
Exact Mass
956.461695
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C
InChI
InChI=1S/C47H72O20/c1-42(2)11-13-47(41(61)67-39-31(56)29(54)28(53)24(17-48)63-39)14-12-45(5)20(21(47)15-42)7-8-26-43(3)16-22(50)36(44(4,19-49)25(43)9-10-46(26,45)6)66-40-33(58)34(32(57)35(65-40)37(59)60)64-38-30(55)27(52)23(51)18-62-38/h7,19,21-36,38-40,48,50-58H,8-18H2,1-6H3,(H,59,60)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
DGLQIOJLFVRFMT-AEWZMEITSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Fraction Csp3
0.89
Rotatable bonds
9
H-bond acceptors
19
H-bond donors
11
Molar refractivity
226.49
TPSA
329.12

LogP / Solubility

WLOGP
-0.98
MLOGP
-0.77
XLogP3
0.5
Consensus LogP
-0.42
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.15
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)
-9.25

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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