seco Rapamycin Sodium Salt - ≥80% , CAS No.148554-65-8

CAS: 148554-65-8 Cat. No.: S329260 Molecular Weight: 936.15 PubChem CID: 71772273

GRADE & PURITY ≥80%

Synonyms

[2R-[2α,2(S*),3α,6β[2S*,3E,5E,7E,9S*,11R*,13R*,14R*,15E,17R*,19E/Z,21R*,22(1S*,3R*,4R*)]]]-1-[Oxo[tetrahydro-2-hydroxy-6-[14-hydroxy-22-(4-hydroxy-3-methoxycyclohexyl)-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19-docosapentaenyl]-3-me

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

seco Rapamycin Sodium Salt is a decomposition product of Rapamycin which can function as an antifungal agent. seco Rapamycin Sodium Salt is the open ring conformation of Rapamycin. Studies suggest that seco Rapamycin Sodium Salt is impermeable to the apical membrane in Caco-2 cells. It has also been observed that seco Rapamycin Sodium Salt can be secreted across the apical membrane, which can be inhibited by the P-gp inhibitor, LY335979. In contrast, Rapamycin is cell permeable and can functions as a CYP3A4/P-gp substrate.

Specifications

Synonyms

[2R-[2α, 2(S*), 3α, 6β[2S*, 3E, 5E, 7E, 9S*, 11R*, 13R*, 14R*, 15E, 17R*, 19E/Z, 21R*, 22(1S*, 3R*, 4R*)]]]-1-[Oxo[tetrahydro-2-hydroxy-6-[14-hydroxy-22-(4-hydroxy-3-methoxycyclohexyl)-2, 13-dimethoxy-3, 9, 11, 15, 17, 21-hexamethyl-12, 18-dioxo-3, 5, 7, 15, 19-docosapentaenyl]-3-me

Specifications & Purity

≥80%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥80%

Names and Identifiers

• Canonical Smiles: CC1CCC(OC1(C(=O)C(=O)N2CCCCC2C(=O)[O-])O)CC(C(=CC=CC=CC(C)CC(C)C(=O)C(C(C(=CC(C)C(=O)C=CC(C)CC3CCC(C(C3)OC)O)C)O)OC)C)OC.[Na+]
• IUPAC Name: 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
• InChIKey: DNMSBJYMPJMFNS-OWGFPTNRSA-M
• 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
• Isomeric 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+]
• PubChem CID: 71772273
• Molecular Weight: 936.15

Chemical and Physical Properties

• Solubility: Solubility: Soluble in Methanol and Water
• Melt Point(°C): 120-122° C
• Molecular Weight: 936.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 24
• Exact Mass: 935.537 Da
• Monoisotopic Mass: 935.537 Da
• Topological Polar Surface Area: 209.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 5
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 5
• Covalently-Bonded Unit Count: 2

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