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CAS 122752-21-0 MYCALOLIDE B molecular structure lightbox
CAS RN: 122752-21-0

MYCALOLIDE B

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Batchno.20250929 100μg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS122752-21-0
  • Purity/Analytical Methods: >99.0%
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122752-21-0 / [(E,3R,4R,5S,6R,9S,10S)-4-acetyloxy-1-[formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-6-yl] (2R)-2,3-dimethoxypropanoate

Standard CAS: 122752-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122752-21-0
Multi CAS
No
Molecular Formula
C52H74N4O17
Molecular Weight
1027.200000
Exact Mass
1026.504897
SMILES
C[C@@H]1[C@H](C/C=C/C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@H]([C@H](C(=O)/C=C/C[C@@H](CC(=O)O[C@H]1C[C@@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)C)OC)OC
InChI
InChI=1S/C52H74N4O17/c1-30(19-20-42(73-52(62)45(66-11)28-63-8)34(5)48(71-35(6)58)31(2)21-22-56(7)29-57)43(65-10)24-44-33(4)41(64-9)17-14-18-46-53-38(26-68-46)50-55-39(27-70-50)51-54-37(25-69-51)49(67-12)32(3)40(60)16-13-15-36(59)23-47(61)72-44/h13-14,16,18,21-22,25-27,29-34,36,41-45,48-49,59H,15,17,19-20,23-24,28H2,1-12H3/b16-13+,18-14+,22-21+/t30-,31+,32-,33+,34-,36-,41-,42+,43-,44-,45+,48+,49-/m0/s1
InChIKey
ZYDMLFOHENLMIN-GTNGWFEESA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
21
H-bond acceptors
20
H-bond donors
1
Molar refractivity
262.5
TPSA
260.75

LogP / Solubility

WLOGP
6.75
MLOGP
6.04
XLogP3
5
Consensus LogP
5.93
Log S (ESOL)
-9.23
Class (ESOL)
Insoluble
Log S (Ali)
-12.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.19

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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