CAS RN: 78479-12-6
7-epi-10-Deacetyl CephaloMannine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251224 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS78479-12-6
- Purity/Analytical Methods: >99.0%
78479-12-6 / [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Basic Information
CAS
78479-12-6
Multi CAS
Yes
Molecular Formula
C43H51NO13
Molecular Weight
789.900000
Exact Mass
789.336041
InChI
InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28+,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
InChIKey
ADDGUHVEJPNWQZ-WLNUZSSLSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
5
Molar refractivity
201.81
TPSA
215.22
LogP / Solubility
WLOGP
2.82
MLOGP
2.55
XLogP3
1.5
Consensus LogP
2.29
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.54
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
10
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