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CAS 1623405-29-7 Celosin J molecular structure lightbox
CAS RN: 1623405-29-7

Celosin J

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  • Product code: starshine_CAS1623405-29-7
  • Purity/Analytical Methods: >99.0%
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1623405-29-7 / (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 1623405-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1623405-29-7
Multi CAS
No
Molecular Formula
C58H90O28
Molecular Weight
1235.300000
Exact Mass
1234.561862
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C58H90O28/c1-21-30(62)34(66)43(84-49-39(71)41(82-47-37(69)32(64)27(61)20-78-47)40(22(2)80-49)81-46-36(68)31(63)26(60)19-77-46)50(79-21)86-52(76)58-15-13-53(3,4)17-24(58)23-9-10-28-54(5)18-25(59)44(85-48-38(70)33(65)35(67)42(83-48)45(72)73)57(8,51(74)75)29(54)11-12-56(28,7)55(23,6)14-16-58/h9,21-22,24-44,46-50,59-71H,10-20H2,1-8H3,(H,72,73)(H,74,75)/t21-,22+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,46+,47+,48+,49+,50+,54-,55-,56-,57+,58+/m1/s1
InChIKey
XBTOCVCSOCBSJV-ZDHYYXAYSA-N

Computed Properties

Structural Parameters

Heavy atom count
86
Fraction Csp3
0.91
Rotatable bonds
12
H-bond acceptors
26
H-bond donors
15
Molar refractivity
284.5
TPSA
446.96

LogP / Solubility

WLOGP
-2.75
MLOGP
-2.3
XLogP3
-1.6
Consensus LogP
-2.22
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
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)
-12.21

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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