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CAS 1516887-33-4 (E)-3α-hydroxy-6-ethylidene-7-keto-5β-cholan-24-oic acid molecular structure lightbox
CAS RN: 1516887-33-4

(E)-3α-hydroxy-6-ethylidene-7-keto-5β-cholan-24-oic acid

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251222 50mg Out of stock 8-10 business days Inquiry
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Batchno.20250419 1g In stock Shanghai Inquiry
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Batchno.20250527 200mg Out of stock 8-10 business days Inquiry
Batchno.20250507 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1516887-33-4
  • Purity/Analytical Methods: >99.0%
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1516887-33-4 / (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Standard CAS: 1516887-33-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1516887-33-4
Multi CAS
No
Molecular Formula
C26H40O4
Molecular Weight
416.600000
Exact Mass
416.292660
SMILES
C/C=C/1\[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
InChI
InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/t15-,16-,18-,19+,20+,21+,23+,25-,26-/m1/s1
InChIKey
RDCBMNFSJFALPG-FVGLLOFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
116.79
TPSA
74.6

LogP / Solubility

WLOGP
5.24
MLOGP
4.64
XLogP3
5.3
Consensus LogP
5.06
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501

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