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CAS 11018-89-6 OUABAIN OCTAHYDRATE molecular structure lightbox
CAS RN: 11018-89-6

OUABAIN OCTAHYDRATE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250516 100mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250712 1g In stock Shanghai, Hebei Inquiry
Batchno.20251226 500mg In stock Shanghai, Shandong Inquiry
Batchno.20251226 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS11018-89-6
  • Purity/Analytical Methods: >99.0%
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11018-89-6 / 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;octahydrate

gamma-Strophanthin | g-Strophanthin Octahydrate | SCHEMBL14973728

Standard CAS: 11018-89-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
11018-89-6
Multi CAS
Yes
Molecular Formula
C29H60O20
Molecular Weight
728.800000
Exact Mass
728.367794
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O.O.O.O.O.O.O.O.O
InChI
InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1
InChIKey
TYBARJRCFHUHSN-DMJRSANLSA-N
Synonyms
gamma-Strophanthin g-Strophanthin Octahydrate SCHEMBL14973728 AKOS026750082

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
8
Molar refractivity
167.51
TPSA
458.6

LogP / Solubility

WLOGP
-8.11
MLOGP
-7.08
XLogP3
-8.11
Consensus LogP
-7.77
Log S (ESOL)
1.02
Class (ESOL)
Highly soluble
Log S (Ali)
0.32
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.86
Class (SILICOS-IT)
Highly soluble

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)
-12.93

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P301+P316, P304+P340, P316, P319, P321, P330, P403+P233, P405, and P501

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