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CAS 1186628-87-4 Qingyangshengenin 3-O-β-D-cymaropyranosyl-(1→4)-β-D-digitoxopyranoside molecular structure lightbox
CAS RN: 1186628-87-4

Qingyangshengenin 3-O-β-D-cymaropyranosyl-(1→4)-β-D-digitoxopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260430 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1186628-87-4
  • Purity/Analytical Methods: >99.0%
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1186628-87-4 / [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

AKOS040762547 | F94136 | Qingyangshengenin 3-O-??-D-cymaropyranosyl-(1??4)-??-D-digitoxopyranoside

Standard CAS: 1186628-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1186628-87-4
Multi CAS
Yes
Molecular Formula
C41H58O14
Molecular Weight
774.900000
Exact Mass
774.382657
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)C7=CC=C(C=C7)O)C)C)OC)O
InChI
InChI=1S/C41H58O14/c1-21-34(45)29(50-6)19-33(51-21)55-35-22(2)52-32(18-28(35)44)53-27-12-13-37(4)25(17-27)11-14-40(48)30(37)20-31(54-36(46)24-7-9-26(43)10-8-24)38(5)39(47,23(3)42)15-16-41(38,40)49/h7-11,21-22,27-35,43-45,47-49H,12-20H2,1-6H3/t21-,22-,27+,28+,29+,30-,31-,32+,33+,34-,35-,37+,38-,39-,40+,41-/m1/s1
InChIKey
PTPARCCLWGQACW-VQMDABAESA-N
Synonyms
AKOS040762547 F94136 Qingyangshengenin 3-O-??-D-cymaropyranosyl-(1??4)-??-D-digitoxopyranoside QINGYANGSHENGENIN 3-O-BETA-D-CYMAROPYRANOSYL-(1->4)-BETA-D-DIGITOXOPYRANOSIDE

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
6
Molar refractivity
193.41
TPSA
210.9

LogP / Solubility

WLOGP
2.82
MLOGP
2.55
XLogP3
1.8
Consensus LogP
2.39
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-5.45

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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