![CAS 130608-11-6 Benzo[6,7]cyclohepta[1,2,3-cd]benzofuran-4,6,8,10-tetrol,1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1S,6R,7S,11bS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/130608-11-6.gif)
CAS RN: 130608-11-6
Benzo[6,7]cyclohepta[1,2,3-cd]benzofuran-4,6,8,10-tetrol,1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1S,6R,7S,11bS)-
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.20251230 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS130608-11-6
- Purity/Analytical Methods: >99.0%
130608-11-6 / (1S,8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
Basic Information
CAS
130608-11-6
Multi CAS
No
Molecular Formula
C28H22O7
Molecular Weight
470.500000
Exact Mass
470.136553
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O
InChI
InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1
InChIKey
LHUHHURKGTUZHU-QWMXJGQVSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
6
Molar refractivity
126.11
TPSA
130.61
LogP / Solubility
WLOGP
4.66
MLOGP
4.13
XLogP3
3.8
Consensus LogP
4.2
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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