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CAS 163046-73-9 CIMICIFUGOSIDE H-1 molecular structure lightbox
CAS RN: 163046-73-9

CIMICIFUGOSIDE H-1

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5 package records0 with current stock2 grade groups
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Batchno.20250526 10mg Out of stock Inquiry
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Batchno.20260501 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS163046-73-9
  • Purity/Analytical Methods: >99.0%
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163046-73-9 / (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one

Standard CAS: 163046-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163046-73-9
Multi CAS
No
Molecular Formula
C35H52O9
Molecular Weight
616.800000
Exact Mass
616.361133
SMILES
C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)C
InChI
InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
InChIKey
PYBFXJMIKJNNAJ-GLWILYKISA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
159.01
TPSA
146.05

LogP / Solubility

WLOGP
3.09
MLOGP
2.77
XLogP3
1.8
Consensus LogP
2.55
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
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
Yes
Log Kp (skin permeation)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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