methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C151H161FN4O60 — CID 158714836

IUPACmethyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCCC1(O)C(N[C@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2CO)=CC(=O)c2c1cc1c(c2O)C(=O)[C@]2(OC)[C@H](O)Cc3cc(C)c(C(=O)OC)c(O)c3[C@]2(O)C1=O.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(C)O.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccc(F)cc1.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccccc1
InChIInChI=1S/C40H40FNO15.C40H41NO15.C36H41NO15.C35H39NO15/c1-15-10-17-11-25(45)40(56-5)35(50)27-20(34(49)39(40,53)29(17)32(48)26(15)37(51)55-4)12-22-28(31(27)47)23(44)13-24(38(22,52)18-6-8-19(41)9-7-18)42-36-21(14-43)30(46)33(54-3)16(2)57-36;1-16-11-18-12-25(44)40(55-5)35(49)27-20(34(48)39(40,52)29(18)32(47)26(16)37(50)54-4)13-22-28(31(27)46)23(43)14-24(38(22,51)19-9-7-6-8-10-19)41-36-21(15-42)30(45)33(53-3)17(2)56-36;1-7-34(47)18-10-16-23(27(42)24(18)19(39)11-20(34)37-32-17(12-38)26(41)29(49-4)14(3)52-32)31(45)36(51-6)21(40)9-15-8-13(2)22(33(46)50-5)28(43)25(15)35(36,48)30(16)44;1-12-7-14-8-20(39)35(50-6)30(44)22-15(29(43)34(35,47)24(14)27(42)21(12)32(45)49-5)9-17-23(26(22)41)18(38)10-19(33(17,3)46)36-31-16(11-37)25(40)28(48-4)13(2)51-31/h6-10,12-13,16,21,25,30,33,36,42-43,45-48,52-53H,11,14H2,1-5H3;6-11,13-14,17,21,25,30,33,36,41-42,44-47,51-52H,12,15H2,1-5H3;8,10-11,14,17,21,26,29,32,37-38,40-43,47-48H,7,9,12H2,1-6H3;7,9-10,13,16,20,25,28,31,36-37,39-42,46-47H,8,11H2,1-6H3/t16-,21+,25+,30-,33-,36-,38?,39-,40+;17-,21+,25+,30-,33-,36-,38?,39-,40+;14-,17+,21+,26-,29-,32-,34?,35-,36+;13-,16+,20+,25-,28-,31-,33?,34-,35+/m0000/s1
InChIKeyIJEKIXJVCZKITE-KHBUJRCDSA-N
MW3010.91 g/mol
LogP0.06
Rot. Bonds27

About methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 158714836) has the molecular formula C151H161FN4O60 and a molecular weight of 3010.91 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
PubChem CID158714836
Molecular FormulaC151H161FN4O60
Molecular Weight3010.91 g/mol
Exact Mass3008.97
IUPAC Namemethyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCCC1(O)C(N[C@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2CO)=CC(=O)c2c1cc1c(c2O)C(=O)[C@]2(OC)[C@H](O)Cc3cc(C)c(C(=O)OC)c(O)c3[C@]2(O)C1=O.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(C)O.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccc(F)cc1.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccccc1
InChIInChI=1S/C40H40FNO15.C40H41NO15.C36H41NO15.C35H39NO15/c1-15-10-17-11-25(45)40(56-5)35(50)27-20(34(49)39(40,53)29(17)32(48)26(15)37(51)55-4)12-22-28(31(27)47)23(44)13-24(38(22,52)18-6-8-19(41)9-7-18)42-36-21(14-43)30(46)33(54-3)16(2)57-36;1-16-11-18-12-25(44)40(55-5)35(49)27-20(34(48)39(40,52)29(18)32(47)26(16)37(50)54-4)13-22-28(31(27)46)23(43)14-24(38(22,51)19-9-7-6-8-10-19)41-36-21(15-42)30(45)33(53-3)17(2)56-36;1-7-34(47)18-10-16-23(27(42)24(18)19(39)11-20(34)37-32-17(12-38)26(41)29(49-4)14(3)52-32)31(45)36(51-6)21(40)9-15-8-13(2)22(33(46)50-5)28(43)25(15)35(36,48)30(16)44;1-12-7-14-8-20(39)35(50-6)30(44)22-15(29(43)34(35,47)24(14)27(42)21(12)32(45)49-5)9-17-23(26(22)41)18(38)10-19(33(17,3)46)36-31-16(11-37)25(40)28(48-4)13(2)51-31/h6-10,12-13,16,21,25,30,33,36,42-43,45-48,52-53H,11,14H2,1-5H3;6-11,13-14,17,21,25,30,33,36,41-42,44-47,51-52H,12,15H2,1-5H3;8,10-11,14,17,21,26,29,32,37-38,40-43,47-48H,7,9,12H2,1-6H3;7,9-10,13,16,20,25,28,31,36-37,39-42,46-47H,8,11H2,1-6H3/t16-,21+,25+,30-,33-,36-,38?,39-,40+;17-,21+,25+,30-,33-,36-,38?,39-,40+;14-,17+,21+,26-,29-,32-,34?,35-,36+;13-,16+,20+,25-,28-,31-,33?,34-,35+/m0000/s1
InChIKeyIJEKIXJVCZKITE-KHBUJRCDSA-N
XLogP0.06
TPSA1035.36 Ų
H-Bond Donors32
H-Bond Acceptors64
Rotatable Bonds27
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003010.91
LogP ≤ 50.06
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1064

Analyze methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 67121421
1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 67121371
methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123429074
2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid
CID 58041521
12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
CID 123700795
methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123439960
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
CID 58041570
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
CID 58041592
methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 58041536
methyl (6R,6aS,14aR)-10-chloro-1,6,8,14a-tetrahydroxy-11-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 140573899
methyl (6R,6aS,14aR)-1-(2-amino-2-oxoethoxy)-6,8,14a-trihydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 56601787
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
CID 67121419

Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The IUPAC name of methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 158714836) is methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.
What is the SMILES notation for methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The canonical SMILES for methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is CCC1(O)C(N[C@H]2O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]2CO)=CC(=O)c2c1cc1c(c2O)C(=O)[C@]2(OC)[C@H](O)Cc3cc(C)c(C(=O)OC)c(O)c3[C@]2(O)C1=O.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(C)O.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccc(F)cc1.COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccccc1.
What is the InChIKey of methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The InChIKey is IJEKIXJVCZKITE-KHBUJRCDSA-N. The full InChI is InChI=1S/C40H40FNO15.C40H41NO15.C36H41NO15.C35H39NO15/c1-15-10-17-11-25(45)40(56-5)35(50)27-20(34(49)39(40,53)29(17)32(48)26(15)37(51)55-4)12-22-28(31(27)47)23(44)13-24(38(22,52)18-6-8-19(41)9-7-18)42-36-21(14-43)30(46)33(54-3)16(2)57-36;1-16-11-18-12-25(44)40(55-5)35(49)27-20(34(48)39(40,52)29(18)32(47)26(16)37(50)54-4)13-22-28(31(27)46)23(43)14-24(38(22,51)19-9-7-6-8-10-19)41-36-21(15-42)30(45)33(53-3)17(2)56-36;1-7-34(47)18-10-16-23(27(42)24(18)19(39)11-20(34)37-32-17(12-38)26(41)29(49-4)14(3)52-32)31(45)36(51-6)21(40)9-15-8-13(2)22(33(46)50-5)28(43)25(15)35(36,48)30(16)44;1-12-7-14-8-20(39)35(50-6)30(44)22-15(29(43)34(35,47)24(14)27(42)21(12)32(45)49-5)9-17-23(26(22)41)18(38)10-19(33(17,3)46)36-31-16(11-37)25(40)28(48-4)13(2)51-31/h6-10,12-13,16,21,25,30,33,36,42-43,45-48,52-53H,11,14H2,1-5H3;6-11,13-14,17,21,25,30,33,36,41-42,44-47,51-52H,12,15H2,1-5H3;8,10-11,14,17,21,26,29,32,37-38,40-43,47-48H,7,9,12H2,1-6H3;7,9-10,13,16,20,25,28,31,36-37,39-42,46-47H,8,11H2,1-6H3/t16-,21+,25+,30-,33-,36-,38?,39-,40+;17-,21+,25+,30-,33-,36-,38?,39-,40+;14-,17+,21+,26-,29-,32-,34?,35-,36+;13-,16+,20+,25-,28-,31-,33?,34-,35+/m0000/s1.
What are the key properties of methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 3010.91 g/mol, XLogP of 0.06, 27 rotatable bonds, 32 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-12-phenyl-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate;methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 158714836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).