![CAS 72960-21-5 (5R,6S,7S,13aS,16R,17R)-5,6,7,8-Tetrahydro-17-hydroxy-1,2,3-trimethoxy-6,7,16,17-tetramethyl-5,13-(epoxybutanoxy)benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-18-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72960-21-5.gif)
CAS RN: 72960-21-5
(5R,6S,7S,13aS,16R,17R)-5,6,7,8-Tetrahydro-17-hydroxy-1,2,3-trimethoxy-6,7,16,17-tetramethyl-5,13-(epoxybutanoxy)benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-18-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS72960-21-5
- Purity/Analytical Methods: >99.0%
72960-21-5 / (11R,12R,15R,24S,25S)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
Basic Information
CAS
72960-21-5
Multi CAS
Yes
Molecular Formula
C28H34O9
Molecular Weight
514.600000
Exact Mass
514.220283
InChI
InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1
InChIKey
MLGBLGQFPHASJN-RKZUNUFISA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
1
Molar refractivity
133.8
TPSA
101.91
LogP / Solubility
WLOGP
4.3
MLOGP
3.82
XLogP3
4.7
Consensus LogP
4.27
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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![CAS 72966-19-9 5-METHYL-7-PHENYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1276765.gif)
