(4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid

C131H151N17O48 — CID 158484397

IUPAC(4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)NCCCCCC(=O)NCCN[C@@H]5C(=O)C(C(N)=O)=C(O)[C@@]6(O)C(=O)C7=C(O)c8c(O)cccc8[C@@](C)(O)[C@H]7C[C@@H]56)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)NCCCCCC(=O)O)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)n5ccnc5)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCN)[C@@H]3C[C@@H]21.NCCCCCC(=O)O
InChIInChI=1S/C50H56N6O18.C28H33N3O11.C25H24N4O9.C22H25N3O8.C6H13NO2/c1-18-21-16-22-31(40(64)49(21,73)42(66)32(35(18)59)44(51)68)38(62)29-20(48(22,3)72)11-12-25(36(29)60)56-46(70)55-13-6-4-5-10-27(58)53-14-15-54-34-24-17-23-30(37(61)28-19(47(23,2)71)8-7-9-26(28)57)41(65)50(24,74)43(67)33(39(34)63)45(52)69;1-11-13-10-14-18(23(37)28(13,42)24(38)19(20(11)34)25(29)39)22(36)17-12(27(14,2)41)7-8-15(21(17)35)31-26(40)30-9-5-3-4-6-16(32)33;1-9-11-7-12-15(20(33)25(11,38)21(34)16(17(9)30)22(26)35)19(32)14-10(24(12,2)37)3-4-13(18(14)31)28-23(36)29-6-5-27-8-29;1-21(32)8-3-2-4-11(26)12(8)16(27)13-9(21)7-10-15(25-6-5-23)17(28)14(20(24)31)19(30)22(10,33)18(13)29;7-5-3-1-2-4-6(8)9/h7-9,11-12,18,21-24,34,54,57,60-62,66-67,71-74H,4-6,10,13-17H2,1-3H3,(H2,51,68)(H2,52,69)(H,53,58)(H2,55,56,70);7-8,11,13-14,35-36,38,41-42H,3-6,9-10H2,1-2H3,(H2,29,39)(H,32,33)(H2,30,31,40);3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36);2-4,9-10,15,25-27,30,32-33H,5-7,23H2,1H3,(H2,24,31);1-5,7H2,(H,8,9)/t18-,21-,22-,23-,24-,34-,47+,48+,49-,50-;11-,13-,14-,27+,28-;9-,11-,12-,24+,25-;9-,10-,15-,21+,22-;/m0000./s1
InChIKeyYGUBNCDIOVNZFJ-XVEXJEQESA-N
MW2731.72 g/mol
LogP0.72
Rot. Bonds32

About (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid

(4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid (PubChem CID 158484397) has the molecular formula C131H151N17O48 and a molecular weight of 2731.72 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid.

Molecular Properties

Compound Name(4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid
PubChem CID158484397
Molecular FormulaC131H151N17O48
Molecular Weight2731.72 g/mol
Exact Mass2729.99
IUPAC Name(4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)NCCCCCC(=O)NCCN[C@@H]5C(=O)C(C(N)=O)=C(O)[C@@]6(O)C(=O)C7=C(O)c8c(O)cccc8[C@@](C)(O)[C@H]7C[C@@H]56)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)NCCCCCC(=O)O)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)n5ccnc5)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCN)[C@@H]3C[C@@H]21.NCCCCCC(=O)O
InChIInChI=1S/C50H56N6O18.C28H33N3O11.C25H24N4O9.C22H25N3O8.C6H13NO2/c1-18-21-16-22-31(40(64)49(21,73)42(66)32(35(18)59)44(51)68)38(62)29-20(48(22,3)72)11-12-25(36(29)60)56-46(70)55-13-6-4-5-10-27(58)53-14-15-54-34-24-17-23-30(37(61)28-19(47(23,2)71)8-7-9-26(28)57)41(65)50(24,74)43(67)33(39(34)63)45(52)69;1-11-13-10-14-18(23(37)28(13,42)24(38)19(20(11)34)25(29)39)22(36)17-12(27(14,2)41)7-8-15(21(17)35)31-26(40)30-9-5-3-4-6-16(32)33;1-9-11-7-12-15(20(33)25(11,38)21(34)16(17(9)30)22(26)35)19(32)14-10(24(12,2)37)3-4-13(18(14)31)28-23(36)29-6-5-27-8-29;1-21(32)8-3-2-4-11(26)12(8)16(27)13-9(21)7-10-15(25-6-5-23)17(28)14(20(24)31)19(30)22(10,33)18(13)29;7-5-3-1-2-4-6(8)9/h7-9,11-12,18,21-24,34,54,57,60-62,66-67,71-74H,4-6,10,13-17H2,1-3H3,(H2,51,68)(H2,52,69)(H,53,58)(H2,55,56,70);7-8,11,13-14,35-36,38,41-42H,3-6,9-10H2,1-2H3,(H2,29,39)(H,32,33)(H2,30,31,40);3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36);2-4,9-10,15,25-27,30,32-33H,5-7,23H2,1H3,(H2,24,31);1-5,7H2,(H,8,9)/t18-,21-,22-,23-,24-,34-,47+,48+,49-,50-;11-,13-,14-,27+,28-;9-,11-,12-,24+,25-;9-,10-,15-,21+,22-;/m0000./s1
InChIKeyYGUBNCDIOVNZFJ-XVEXJEQESA-N
XLogP0.72
TPSA1200.88 Ų
H-Bond Donors42
H-Bond Acceptors52
Rotatable Bonds32
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002731.72
LogP ≤ 50.72
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1052

Analyze (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid?
The IUPAC name of (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid (CID 158484397) is (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid.
What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid?
The canonical SMILES for (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid is C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)NCCCCCC(=O)NCCN[C@@H]5C(=O)C(C(N)=O)=C(O)[C@@]6(O)C(=O)C7=C(O)c8c(O)cccc8[C@@](C)(O)[C@H]7C[C@@H]56)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)NCCCCCC(=O)O)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)n5ccnc5)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCN)[C@@H]3C[C@@H]21.NCCCCCC(=O)O.
What is the InChIKey of (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid?
The InChIKey is YGUBNCDIOVNZFJ-XVEXJEQESA-N. The full InChI is InChI=1S/C50H56N6O18.C28H33N3O11.C25H24N4O9.C22H25N3O8.C6H13NO2/c1-18-21-16-22-31(40(64)49(21,73)42(66)32(35(18)59)44(51)68)38(62)29-20(48(22,3)72)11-12-25(36(29)60)56-46(70)55-13-6-4-5-10-27(58)53-14-15-54-34-24-17-23-30(37(61)28-19(47(23,2)71)8-7-9-26(28)57)41(65)50(24,74)43(67)33(39(34)63)45(52)69;1-11-13-10-14-18(23(37)28(13,42)24(38)19(20(11)34)25(29)39)22(36)17-12(27(14,2)41)7-8-15(21(17)35)31-26(40)30-9-5-3-4-6-16(32)33;1-9-11-7-12-15(20(33)25(11,38)21(34)16(17(9)30)22(26)35)19(32)14-10(24(12,2)37)3-4-13(18(14)31)28-23(36)29-6-5-27-8-29;1-21(32)8-3-2-4-11(26)12(8)16(27)13-9(21)7-10-15(25-6-5-23)17(28)14(20(24)31)19(30)22(10,33)18(13)29;7-5-3-1-2-4-6(8)9/h7-9,11-12,18,21-24,34,54,57,60-62,66-67,71-74H,4-6,10,13-17H2,1-3H3,(H2,51,68)(H2,52,69)(H,53,58)(H2,55,56,70);7-8,11,13-14,35-36,38,41-42H,3-6,9-10H2,1-2H3,(H2,29,39)(H,32,33)(H2,30,31,40);3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36);2-4,9-10,15,25-27,30,32-33H,5-7,23H2,1H3,(H2,24,31);1-5,7H2,(H,8,9)/t18-,21-,22-,23-,24-,34-,47+,48+,49-,50-;11-,13-,14-,27+,28-;9-,11-,12-,24+,25-;9-,10-,15-,21+,22-;/m0000./s1.
What are the key properties of (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid?
(4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid has a molecular weight of 2731.72 g/mol, XLogP of 0.72, 32 rotatable bonds, 42 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,6S,12aR)-9-[[6-[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-4-(2-aminoethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-[[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]carbamoylamino]hexanoic acid;N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide;6-aminohexanoic acid is sourced from PubChem (CID 158484397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).