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CAS 17934-59-7 (25S)-5β-Spirostane-1β,3β,4β,5-tetrol molecular structure lightbox
CAS RN: 17934-59-7

(25S)-5β-Spirostane-1β,3β,4β,5-tetrol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS17934-59-7
  • Purity/Analytical Methods: >99.0%
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17934-59-7 / (1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol

Standard CAS: 17934-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17934-59-7
Multi CAS
No
Molecular Formula
C27H44O6
Molecular Weight
464.600000
Exact Mass
464.313789
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[C@]6([C@@]5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
FLDVFDQHJBXYFP-PBVSVCIJSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
121.96
TPSA
99.38

LogP / Solubility

WLOGP
2.85
MLOGP
2.54
XLogP3
3.1
Consensus LogP
2.83
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.53

Drug-likeness / Medicinal Chemistry

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

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