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CAS 13201-14-4 (10α)-25-(Acetyloxy)-2β,16α,20-trihydroxy-9β-methyl-19-norlanost-5-ene-3,11,22-trione molecular structure lightbox
CAS RN: 13201-14-4

(10α)-25-(Acetyloxy)-2β,16α,20-trihydroxy-9β-methyl-19-norlanost-5-ene-3,11,22-trione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS13201-14-4
  • Purity/Analytical Methods: >99.0%
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13201-14-4 / [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

Standard CAS: 13201-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13201-14-4
Multi CAS
No
Molecular Formula
C32H48O8
Molecular Weight
560.700000
Exact Mass
560.334918
SMILES
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
InChI
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChIKey
QZJJDOYZVRUEDY-NRNCYQGDSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.81
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
147.86
TPSA
138.2

LogP / Solubility

WLOGP
3.72
MLOGP
3.32
XLogP3
2.7
Consensus LogP
3.25
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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