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Substance Name: Tris(11beta,17-dihydroxypregn-4-ene-3,20-dione) 21,21',21''-phosphate
RN: 94133-99-0
InChIKey: GHDKKVMIZGRLTQ-ONHBZECUSA-N

Molecular Formula

  • C63-H87-O16-P

Molecular Weight

  • 1131.3383
 
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Names and Synonyms

Synonym

  • EINECS 302-764-3

Systematic Name

  • Tris(11beta,17-dihydroxypregn-4-ene-3,20-dione) 21,21',21''-phosphate

Registry Numbers

CAS Registry Number

  • 94133-99-0

System Generated Number

  • 0094133990

Structure Descriptors

InChI

1S/C63H87O16P/c1-55-19-13-37(64)25-34(55)7-10-40-43-16-22-61(73,58(43,4)28-46(67)52(40)55)49(70)31-77-80(76,78-32-50(71)62(74)23-17-44-41-11-8-35-26-38(65)14-20-56(35,2)53(41)47(68)29-59(44,62)5)79-33-51(72)63(75)24-18-45-42-12-9-36-27-39(66)15-21-57(36,3)54(42)48(69)30-60(45,63)6/h25-27,40-48,52-54,67-69,73-75H,7-24,28-33H2,1-6H3/t40-,41-,42-,43+,44+,45+,46+,47+,48+,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+/m1/s1

InChIKey

GHDKKVMIZGRLTQ-ONHBZECUSA-N

Smiles

C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)(OCC(=O)[C@]5(CC[C@@H]6[C@@]5(C[C@@H]([C@H]7[C@@H]6CCC8=CC(=O)CC[C@]78C)O)C)O)OCC(=O)[C@]9(CC[C@@H]1[C@@]9(C[C@@H]([C@H]2[C@@H]1CCC1=CC(=O)CC[C@]21C)O)C)O)O)C)O