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CAS 102601-49-0 3BETA-HYDROXY-5-CHOLESTENE 3-HEMISUCCINATE TRIS SALT molecular structure lightbox
CAS RN: 102601-49-0

3BETA-HYDROXY-5-CHOLESTENE 3-HEMISUCCINATE TRIS SALT

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250712 100mg In stock Shanghai Inquiry
Batchno.20250317 10g In stock Shanghai Inquiry
Batchno.20250102 1g In stock Shanghai Inquiry
Batchno.20250302 250mg In stock Shanghai Inquiry
Batchno.20250807 50mg In stock Shanghai Inquiry
Batchno.20250923 5g In stock Shanghai Inquiry
  • Product code: SSC-003874
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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: 1g
  • 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 102601-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

102601-49-0 / 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

DTXSID10741679 | 4-(((3beta)-Cholest-5-en-3-yl)oxy)-4-oxobutanoic acid--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1) | 4-{[(3beta)-Cholest-5-en-3-yl]oxy}-4-oxobutanoic acid--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1)

Standard CAS: 102601-49-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102601-49-0
Multi CAS
Yes
Molecular Formula
C35H61NO7
Molecular Weight
607.900000
Exact Mass
607.444803
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C.C(C(CO)(CO)N)O
InChI
InChI=1S/C31H50O4.C4H11NO3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5;5-4(1-6,2-7)3-8/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33);6-8H,1-3,5H2/t21-,23+,24+,25-,26+,27+,30+,31-;/m1./s1
InChIKey
SLDYONDUXRBLLR-XTCKSVDZSA-N
Synonyms
DTXSID10741679 4-(((3beta)-Cholest-5-en-3-yl)oxy)-4-oxobutanoic acid--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1) 4-{[(3beta)-Cholest-5-en-3-yl]oxy}-4-oxobutanoic acid--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1) RefChem:1069611 DTXCID40692423

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.89
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
5
Molar refractivity
167.97
TPSA
150.31

LogP / Solubility

WLOGP
5.47
MLOGP
4.86
XLogP3
5.47
Consensus LogP
5.27
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55

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
8.5

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