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CAS 122752-16-3 DELTORPHIN II molecular structure lightbox
CAS RN: 122752-16-3

DELTORPHIN II

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Batchno.20260101 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS122752-16-3
  • Purity/Analytical Methods: >99.0%
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122752-16-3 / (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 122752-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122752-16-3
Multi CAS
No
Molecular Formula
C38H54N8O10
Molecular Weight
782.900000
Exact Mass
782.396290
SMILES
C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1
InChIKey
NUNBRHVOPFWRRG-RCEFDBTISA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
22
H-bond acceptors
10
H-bond donors
10
Molar refractivity
204.01
TPSA
301.24

LogP / Solubility

WLOGP
-1.27
MLOGP
-1.05
XLogP3
-1.3
Consensus LogP
-1.21
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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