Semduramicin sodium

CAS Registry Number®

119068-77-8

CAS Name

Semduramicin sodium

Molecular Formula

C45H76O16.Na

Cite this Page

Semduramicin sodium.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=119068-77-8 (retrieved 2024-11-22) (CAS RN: 119068-77-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    175-176 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C45H76O16.Na/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48;/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48);/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+;/m0./s1

InChIKey

InChIKey=ALZRBGWQPGFUDA-LHOUOPCDSA-N

SMILES

C[C@@]1(O[C@]2(O[C@]([C@@H](C)[C@]3([C@H](OC)[C@@H](O)[C@H](C)[C@](CC(O)=O)(O)O3)[H])([C@H](C)[C@@H](O)C2)[H])CC1)[C@@]4(O[C@@](C)(CC4)[C@]5([C@@H](O[C@@H]6O[C@H](C)[C@@H](OC)CC6)C[C@@](O5)([C@]7(O[C@](C)(O)[C@H](C)C[C@@H]7C)[H])[H])[H])[H].[Na]

Canonical SMILES

[Na].O=C(O)CC1(O)OC(C(OC)C(O)C1C)C(C)C2OC3(OC(C)(CC3)C4OC(C)(CC4)C5OC(CC5OC6OC(C)C(OC)CC6)C7OC(O)(C)C(C)CC7C)CC(O)C2C

Other Names for this Substance

  • 2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2,8-dimethyl-2-[(2S,2′R,3′S,5R,5′R)-octahydro-2-methyl-5′-[(2S,3S,5R,6S)-tetrahydro-6-hydroxy-3,5,6-trimethyl-2H-pyran-2-yl]-3′-[[(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl]oxy][2,2′-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]ethyl]-5-methoxy-3-methyl-, sodium salt (1:1), (2R,3S,4S,5R,6S)-
  • Semduramicin, monosodium salt
  • 2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2,8-dimethyl-2-[(2S,2′R,3′S,5R,5′R)-octahydro-2-methyl-5′-[(2S,3S,5R,6S)-tetrahydro-6-hydroxy-3,5,6-trimethyl-2H-pyran-2-yl]-3′-[[(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl]oxy][2,2′-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]ethyl]-5-methoxy-3-methyl-, monosodium salt, (2R,3S,4S,5R,6S)-
  • 1,6-Dioxaspiro[4.5]decane, semduramicin deriv.
  • Semduramicin sodium

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