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CAS 148554-65-8 SECO RAPAMYCIN SODIUM SALT molecular structure lightbox
CAS RN: 148554-65-8

SECO RAPAMYCIN SODIUM SALT

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250505 1mg Out of stock 8-10 business days Inquiry
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Batchno.20250423 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS148554-65-8
  • Purity/Analytical Methods: >99.0%
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148554-65-8 / sodium (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15,19-pentaenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

Standard CAS: 148554-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148554-65-8
Multi CAS
No
Molecular Formula
C51H78NNaO13
Molecular Weight
936.200000
Exact Mass
935.537086
SMILES
C[C@@H]1CC[C@H](O[C@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)[O-])O)C[C@@H](/C(=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@@H]([C@@H](/C(=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)O)OC)/C)OC.[Na+]
InChI
InChI=1S/C51H79NO13.Na/c1-31(26-35(5)45(55)47(64-10)46(56)36(6)28-34(4)41(53)23-19-32(2)27-38-21-24-42(54)44(29-38)63-9)16-12-11-13-17-33(3)43(62-8)30-39-22-20-37(7)51(61,65-39)48(57)49(58)52-25-15-14-18-40(52)50(59)60;/h11-13,16-17,19,23,28,31-32,34-35,37-40,42-44,46-47,54,56,61H,14-15,18,20-22,24-27,29-30H2,1-10H3,(H,59,60);/q;+1/p-1/b13-11+,16-12+,23-19+,33-17+,36-28+;/t31-,32+,34-,35-,37-,38+,39+,40+,42-,43+,44-,46-,47+,51-;/m1./s1
InChIKey
DNMSBJYMPJMFNS-OWGFPTNRSA-M

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.71
Rotatable bonds
24
H-bond acceptors
13
H-bond donors
3
Molar refractivity
244.79
TPSA
209.26

LogP / Solubility

WLOGP
2.18
MLOGP
2
XLogP3
2.18
Consensus LogP
2.12
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
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)
-6.89

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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