CAS RN: 77327-05-0
Didemnin B
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250430 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS77327-05-0
- Purity/Analytical Methods: >99.0%
77327-05-0 / (2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
Basic Information
CAS
77327-05-0
Multi CAS
Yes
Molecular Formula
C57H89N7O15
Molecular Weight
1112.400000
Exact Mass
1111.641665
InChI
InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
InChIKey
KYHUYMLIVQFXRI-SJPGYWQQSA-N
Computed Properties
Structural Parameters
Heavy atom count
79
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
15
H-bond acceptors
15
H-bond donors
5
Molar refractivity
290.19
TPSA
287.9
LogP / Solubility
WLOGP
2.32
MLOGP
2.15
XLogP3
5.5
Consensus LogP
3.32
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-10.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.61
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.86
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
