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857402-63-2

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Basic Information
CAS No.: 857402-63-2
Name: Unii-928Q33Q049
Article Data: 3
Molecular Structure:
Molecular Structure of 857402-63-2 (Unii-928Q33Q049)
Formula: C31H45N3O8·ClH
Molecular Weight: 624.175
Synonyms: 17-(Allylamino)-17-demethoxygeldanamycin;Retaspimycin hydrochloride [USAN];UNII-928Q33Q049;NSC-330507;Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride;17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride;(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-Trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexen-9-yl carbamate hydrochloride;
EINECS: 200-258-5
PSA: 172.60000
LogP: 6.09350
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Specification

The Retaspimycin hydrochloride, with the CAS registry number 857402-63-2, is also known as 17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride. This chemical's molecular formula is C31H45N3O8·ClH and molecular weight is 624.19. What's more, its systematic name is Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride. Its classification codes are: (1)Antineoplastic Agents; (2)Antineoplastic, Hsp 90 inhibitor; (3)Hsp 90 inhibitor.

You can still convert the following datas into molecular structure:
(1)Smiles: c1c(c(c2c(c1NC(=O)C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)C)OC(=O)N)OC)C)O)NCC=C)O.Cl
(2)InChI: InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24?,25+,27-,29+;/m1./s1