PUL

(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOX ACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE

Created:	2005-11-18
Last modified:	2020-06-05

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2 entries where PUL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	126
Chiral Atom Count	13
Bond Count	127
Aromatic Bond Count	0

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Chemical Component Summary
Name	(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOX ACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE
Synonyms	PULVOMYCIN
Systematic Name (OpenEye OEToolkits)	(4E,6R,7E,9E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyl-oxan-2-yl]oxy-4-methyl-5-oxo-tetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
Formula	C₄₇ H₆₆ O₁₃
Molecular Weight	839.019
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(=CC=CC(=CC(O)C(=CCC(=O)OC(CC=CC=CC=CC1O)C(C)C(O)C(C(=O)\C=C\C=C\C=C\C(O)C(OC2OC(C(OC)C(O)C2OC)C)C)C)C)C)C
SMILES	CACTVS	3.341	CO[CH]1[CH](C)O[CH](O[CH](C)[CH](O)C=CC=CC=CC(=O)[CH](C)[CH](O)[CH](C)[CH]2CC=CC=CC=C[CH](O)C(=O)C(=CC=CC(=C[CH](O)C(=CCC(=O)O2)C)C)C)[CH](OC)[CH]1O
SMILES	OpenEye OEToolkits	1.5.0	CC1C(C(C(C(O1)OC(C)C(C=CC=CC=CC(=O)C(C)C(C(C)C2CC=CC=CC=CC(C(=O)C(=CC=CC(=CC(C(=CCC(=O)O2)C)O)C)C)O)O)O)OC)O)OC
Canonical SMILES	CACTVS	3.341	CO[C@H]1[C@@H](C)O[C@@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)\C(=C\C=C\C(=C\[C@@H](O)\C(=C\CC(=O)O2)C)C)C)[C@H](OC)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H](\C=C\C=C\C=C\C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C\C=C\C=C\C=C\[C@@H](C(=O)C(=C\C=C\C(=C\[C@H](/C(=C/CC(=O)O2)/C)O)\C)C)O)O)O)OC)O)OC
InChI	InChI	1.03	InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26+,31-21+/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1
InChIKey	InChI	1.03	FXSFWUNCIOIMAC-VXILMCRLSA-N