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CAS 211815-97-3 Nudicaucin A molecular structure lightbox
CAS RN: 211815-97-3

Nudicaucin A

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4 package records0 with current stock2 grade groups
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Batchno.20251027 10mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS211815-97-3
  • Purity/Analytical Methods: >99.0%
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211815-97-3 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 211815-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211815-97-3
Multi CAS
No
Molecular Formula
C46H72O17
Molecular Weight
897.100000
Exact Mass
896.476951
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C46H72O17/c1-21-9-14-46(41(57)63-40-35(55)33(53)31(51)26(19-48)60-40)16-15-44(5)22(23(46)17-21)7-8-28-43(4)12-11-29(42(2,3)27(43)10-13-45(28,44)6)61-38-36(56)37(24(49)20-58-38)62-39-34(54)32(52)30(50)25(18-47)59-39/h7,23-40,47-56H,1,8-20H2,2-6H3
InChIKey
WXWFCULTYPZHJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.89
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
10
Molar refractivity
219.52
TPSA
274.75

LogP / Solubility

WLOGP
0.31
MLOGP
0.36
XLogP3
1.3
Consensus LogP
0.66
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
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)
-7.97

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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