BioLiP

PDB

BioLiP

PDB CCD ID:

D9X

Number of entries in BioLiP:

Chemical formula:

C63 H81 N5 O14

InChI:

InChI=1S/C63H81N5O14/c1-34(2)31-66-20-22-68(23-21-66)44-29-46(78-33-43-17-15-42(16-18-43)32-67-24-27-77-28-25-67)51-47(30-44)81-60-52(64-51)48-49-56(72)40(8)59-50(48)61(74)63(10,82-59)79-26-19-45(76-11)37(5)58(80-41(9)69)39(7)55(71)38(6)54(70)35(3)13-12-14-36(4)62(75)65-53(60)57(49)73/h12-19,26,29-30,34-35,37-39,45,53-55,58,60,70-72H,20-25,27-28,31-33H2,1-11H3,(H,65,75)/b13-12+,26-19+,36-14-/t35-,37+,38+,39+,45-,53-,54-,55+,58+,60?,63-/m0/s1

InChIKey:

UDEJXCMVSYJLJC-UCSRSGSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)[C@H](NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)[C@H]5Oc6cc(cc(OCc7ccc(CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C
ACDLabs 12.01	CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OCc2ccc(CN3CCOCC3)cc2)c1)c6C5=O
OpenEye OEToolkits 2.0.7	Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(C2=O)C5C3=Nc6c(cc(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
CACTVS 3.385	CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)[CH](NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)[CH]5Oc6cc(cc(OCc7ccc(CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C
OpenEye OEToolkits 2.0.7	Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(C2=O)C5C3=Nc6c(cc(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

Name:

(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate