Alvespimycin hydrochloride

CAT: 0926-AA43412-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-AA43412-01Size:2 mg

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CAS Number

467214-20-6

MDL Number

MFCD09026908

Smiles

C[C@H]1C[C@@H] ([C@@H] ([C@H] (/C=C (/[C@@H] ([C@H] (/C=C\C=C (\C (=O) NC2=CC (=O) C (=C (C1) C2=O) NCCN (C) C) /C) OC) OC (=O) N) \C) C) O) OC

Molecular Formula

C32H48N4O8

Molecular Weight

616.75 g/mol

Controlled

Chemical Information

Alvespimycin

Alvespimycin is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a member of 1,4-benzoquinones, an ansamycin, a carbamate ester, a secondary amino compound and a tertiary amino compound. It is functionally related to a geldanamycin.

CAS Number	467214-20-6
PubChem CID	5288674
IUPAC Name	[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Molecular Formula	C32H48N4O8
Molecular Weight	616.7
XLogP	2
Topological Polar Surface Area	170
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	44
Formal Charge	0
Complexity	1230

SMILES

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC

InChI

InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1

InChIKey

KUFRQPKVAWMTJO-LMZWQJSESA-N

Chemical Structure

2D Structure

CAS: 467214-20-6

CID: 5288674

Formula: C32H48N4O8

MW: 616.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	616.7
XLogP3	2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	616.34721450
Monoisotopic Mass	616.34721450
Topological Polar Surface Area	170 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS3604562-01	Alvespimycin hydrochloride
HY-12024-01	Alvespimycin (hydrochloride)
MBS6033187-01	17-DMAG Hydrochloride (17-(Dimethylaminoethylamino)-17-demethoxygeldanamycin Hydrochloride) (17-DMAG Hydrochloride, NSC-707545, Alvespimycin)
T20890-01	Alvespimycin
T207526-01	Alvespimycin TFA
A14990-50	Alvespimycin 50mg
HY-10389A-01	Alvespimycin (TFA)
A14990-5	Alvespimycin 5mg
A14990-10	Alvespimycin 10mg
A14990-1	Alvespimycin 1mg

Alvespimycin hydrochloride

Chemical Information

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