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CAS 221877-54-9 ZOTAROLIMUS molecular structure lightbox
CAS RN: 221877-54-9

ZOTAROLIMUS

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250214 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS221877-54-9
  • Purity/Analytical Methods: >99.0%
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221877-54-9 / (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

Standard CAS: 221877-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221877-54-9
Multi CAS
No
Molecular Formula
C52H79N5O12
Molecular Weight
966.200000
Exact Mass
965.572523
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@@H]([C@@H](C4)OC)N5C=NN=N5)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
InChIKey
CGTADGCBEXYWNE-JUKNQOCSSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
2
Molar refractivity
255.98
TPSA
218.8

LogP / Solubility

WLOGP
6.05
MLOGP
5.41
XLogP3
5.9
Consensus LogP
5.79
Log S (ESOL)
-9.23
Class (ESOL)
Insoluble
Log S (Ali)
-11.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-4.32

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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