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CAS 103335-55-3 3-Oxo-4-aza-5α-androstan-17β-carboxylic Acid molecular structure lightbox
CAS RN: 103335-55-3

3-Oxo-4-aza-5α-androstan-17β-carboxylic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-004815
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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: 25g
  • 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 103335-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

103335-55-3 / (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid

3-Oxo-4-aza-5alpha-androstane-17beta-carboxylic acid | (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid | (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno(5,4-f)quinoline-7-carboxylic acid

Standard CAS: 103335-55-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103335-55-3
Multi CAS
Yes
Molecular Formula
C19H29NO3
Molecular Weight
319.400000
Exact Mass
319.214744
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@@H]4[C@@]3(CCC(=O)N4)C
InChI
InChI=1S/C19H29NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
InChIKey
MJXIPHMGYJXKLJ-MLGOENBGSA-N
Synonyms
3-Oxo-4-aza-5alpha-androstane-17beta-carboxylic acid (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno(5,4-f)quinoline-7-carboxylic acid RefChem:403146 407-820-1

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
86.68
TPSA
66.4

LogP / Solubility

WLOGP
3.21
MLOGP
2.84
XLogP3
3.3
Consensus LogP
3.12
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H341 (16.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (16.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P405, and P501 P203, P280, P318, P405, and P501

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