Destruxin B1

(3R,10S,13S,16S,19S)-3-butan-2-yl-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone

Also Known As: Destruxin B1|Destruxin B, 1-L-2-piperidinecarboxylic acid-|(3R,10S,13S,16S,19S)-3,16-bis[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone|(3R,10S,13S,16S,19S)-3-butan-2-yl-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone|(3S,6S,9S,16R,22aS)-3-[(2S)-Butan-2-yl]-16-(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-6-(propan-2-yl)-3,5,6,8,9,12,13,19,20,21,22,22a-dodecahydro-4H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(16H)-tetrone|3,16-Di(butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-6-(propan-2-yl)-3,5,6,8,9,12,13,19,20,21,22,22a-dodecahydro-4H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(16H)-tetrone

Molecular Formula	C31H53N5O7
Molecular Weight	607.3945 g/mol
LogP	3.2
Topological Polar Surface Area	145.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	7
Rotatable Bonds	5
Exact Mass	607.3945
Monoisotopic Mass	607.3945
Heavy Atoms	43
Complexity	1030.0

Chemical Identifiers

CAS Number	79386-01-9
SMILES	CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N1)C(C)CC)C)C)C(C)C)C
InChIKey	ZUCXDCRAVWYPSD-YAZLVPKGSA-N