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CAS 127157-35-1 3-O-De(2,6-dideoxy-3-C-Methyl-3-O-Methyl-α-L-ribo-hexopyranosyl)-8,9,10,11-tetradehydro-9-deoxo-11,12-dideoxy-9,12-epoxy-6-O-MethylerythroMycin molecular structure lightbox
CAS RN: 127157-35-1

3-O-De(2,6-dideoxy-3-C-Methyl-3-O-Methyl-α-L-ribo-hexopyranosyl)-8,9,10,11-tetradehydro-9-deoxo-11,12-dideoxy-9,12-epoxy-6-O-MethylerythroMycin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS127157-35-1
  • Purity/Analytical Methods: >99.0%
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127157-35-1 / (1S,2R,5R,6S,7S,8R,9R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadeca-11,13-dien-4-one

Standard CAS: 127157-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127157-35-1
Multi CAS
No
Molecular Formula
C30H51NO8
Molecular Weight
553.700000
Exact Mass
553.361468
SMILES
CC[C@@H]1[C@@]2(C=C(C(=C(C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)O2)C)C
InChI
InChI=1S/C30H51NO8/c1-12-22-29(7)14-16(2)25(39-29)17(3)15-30(8,35-11)26(19(5)23(32)20(6)27(34)37-22)38-28-24(33)21(31(9)10)13-18(4)36-28/h14,18-24,26,28,32-33H,12-13,15H2,1-11H3/t18-,19+,20-,21+,22-,23+,24-,26-,28+,29+,30-/m1/s1
InChIKey
LDBKUFVJBZVFND-ZVKBTNMTSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
147.79
TPSA
106.92

LogP / Solubility

WLOGP
3.57
MLOGP
3.18
XLogP3
2.8
Consensus LogP
3.18
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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