CAS RN: 67401-56-3
13′,19′-Didehydro-19′-deoxy-28,44-dihydro-44-hydroxymicrococcin P
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 500μg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS67401-56-3
- Purity/Analytical Methods: >99.0%
67401-56-3 / 2-[2-[26-ethylidene-12,29-bis(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Basic Information
CAS
67401-56-3
Multi CAS
Yes
Molecular Formula
C48H49N13O9S6
Molecular Weight
1144.400000
Exact Mass
1143.210047
InChI
InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)
InChIKey
MQGFYNRGFWXAKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
76
Aromatic heavy atom count
36
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
22
H-bond donors
9
Molar refractivity
290.47
TPSA
325.52
LogP / Solubility
WLOGP
5.57
MLOGP
5.01
XLogP3
4.6
Consensus LogP
5.06
Log S (ESOL)
-10.13
Class (ESOL)
Insoluble
Log S (Ali)
-12.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.92
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)
-5.75
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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