[email protected]
CAS 211815-97-3 Nudicaucin A molecular structure lightbox
CAS RN: 211815-97-3

Nudicaucin A

Product Availability

Choose a grade to view its available package options.

4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 10mg Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 1mg Out of stock Inquiry
Batchno.20250716 25mg Out of stock Inquiry
Batchno.20251109 5mg Out of stock Inquiry
  • Product code: starshine_CAS211815-97-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

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/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44+,45+,46-/m0/s1
InChIKey
WXWFCULTYPZHJI-OAJRYFGQSA-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

Customers Also Viewed

Get In Touch

Contact Us