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CAS 22189-32-8 Spectinomycin Dihydrochloride Pentahydrate molecular structure lightbox
CAS RN: 22189-32-8

Spectinomycin Dihydrochloride Pentahydrate

  • Product code: SSC-106707
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22189-32-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

22189-32-8 / (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;pentahydrate;dihydrochloride

Standard CAS: 22189-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22189-32-8
Multi CAS
No
Molecular Formula
C14H36Cl2N2O12
Molecular Weight
495.300000
Exact Mass
494.164530
SMILES
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl
InChI
InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1
InChIKey
DCHJOVNPPSBWHK-UXXUFHFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
5
Molar refractivity
108.93
TPSA
287.01

LogP / Solubility

WLOGP
-6.21
MLOGP
-5.43
XLogP3
-6.21
Consensus LogP
-5.95
Log S (ESOL)
1.13
Class (ESOL)
Highly soluble
Log S (Ali)
0.86
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.03
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)
-10.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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