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CAS 136135-57-4 Amphotericin X1 (13-O-Methyl Amphotericin B) molecular structure lightbox
CAS RN: 136135-57-4

Amphotericin X1 (13-O-Methyl Amphotericin B)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS136135-57-4
  • Purity/Analytical Methods: >99.0%
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136135-57-4 / (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

Standard CAS: 136135-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136135-57-4
Multi CAS
No
Molecular Formula
C48H75NO17
Molecular Weight
938.100000
Exact Mass
937.503500
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)OC)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)61)38(55)27-48(62-5,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59H,20-27,49H2,1-5H3,(H,60,61)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1
InChIKey
IJLVDQCUUOUTLI-TYVGYKFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
17
H-bond donors
11
Molar refractivity
241.78
TPSA
308.61

LogP / Solubility

WLOGP
1.37
MLOGP
1.29
XLogP3
0.5
Consensus LogP
1.05
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-8.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-7.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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