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CAS 151519-50-5 Rapamycin, 7-O-demethyl- molecular structure lightbox
CAS RN: 151519-50-5

Rapamycin, 7-O-demethyl-

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Batchno.20250121 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS151519-50-5
  • Purity/Analytical Methods: >99.0%
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151519-50-5 / (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-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: 151519-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151519-50-5
Multi CAS
No
Molecular Formula
C50H77NO13
Molecular Weight
900.100000
Exact Mass
899.539492
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)O)C)/C)O)OC)C)C)/C)O
InChI
InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40+,42+,43-,45-,46+,50-/m1/s1
InChIKey
ZHYGVVKSAGDVDY-QQQXYHJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.74
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
4
Molar refractivity
240.35
TPSA
206.43

LogP / Solubility

WLOGP
5.53
MLOGP
4.95
XLogP3
5.5
Consensus LogP
5.33
Log S (ESOL)
-8.57
Class (ESOL)
Insoluble
Log S (Ali)
-10.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.7
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
Yes
Log Kp (skin permeation)
-4.29

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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