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CAS 1220707-33-4 2”-O-Acetylsprengerinin C molecular structure lightbox
CAS RN: 1220707-33-4

2”-O-Acetylsprengerinin C

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2 package records0 with current stock2 grade groups
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Batchno.20250702 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS1220707-33-4
  • Purity/Analytical Methods: >99.0%
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1220707-33-4 / [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl] acetate

Standard CAS: 1220707-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1220707-33-4
Multi CAS
No
Molecular Formula
C46H72O17
Molecular Weight
897.100000
Exact Mass
896.476951
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)OC(=O)C)C)C)C)OC1
InChI
InChI=1S/C46H72O17/c1-20-9-14-46(56-18-20)21(2)32-30(63-46)16-28-26-8-7-24-15-25(10-12-44(24,5)27(26)11-13-45(28,32)6)59-43-40(62-42-39(58-23(4)48)35(52)33(50)22(3)57-42)37(54)38(31(17-47)60-43)61-41-36(53)34(51)29(49)19-55-41/h7,20-22,25-43,47,49-54H,8-19H2,1-6H3/t20-,21+,22+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45+,46-/m1/s1
InChIKey
OCAMOXMEKMIFIR-BDMYDKAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.93
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
7
Molar refractivity
217.73
TPSA
241.75

LogP / Solubility

WLOGP
1.42
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
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)
-7.18

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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