(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C124H137N13O31S — CID 161332241

IUPAC(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(CNCc6ccccc6)cs5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNC(C)(C)C)o5)c4C[C@H]3C[C@@H]12.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@@H]12.CN1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)o2)CC1
InChIInChI=1S/C33H33N3O7S.C31H36N4O8.C30H33N3O8.C30H35N3O8/c1-36(2)27-21-12-18-11-20-19(23-10-17(15-44-23)14-35-13-16-6-4-3-5-7-16)8-9-22(37)25(20)28(38)24(18)30(40)33(21,43)31(41)26(29(27)39)32(34)42;1-33(2)25-19-13-15-12-18-17(21-7-4-16(43-21)14-35-10-8-34(3)9-11-35)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(32)41;1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39;1-29(2,3)32-12-14-6-9-19(41-14)15-7-8-18(34)21-16(15)10-13-11-17-23(33(4)5)25(36)22(28(31)39)27(38)30(17,40)26(37)20(13)24(21)35/h3-10,15,18,21,27,35,37-38,41,43H,11-14H2,1-2H3,(H2,34,42);4-7,15,19,25,36-37,40,42H,8-14H2,1-3H3,(H2,32,41);5-8,14,18,24,34-35,38,40H,3-4,9-13H2,1-2H3,(H2,31,39);6-9,13,17,23,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39)/t18-,21-,27?,33-;15-,19-,25+,31-;14-,18-,24+,30-;13-,17-,23-,30-/m0000/s1
InChIKeyBPXRTJRJAKFGLI-CRLUYMSTSA-N
MW2337.59 g/mol
LogP7.89
Rot. Bonds22

About (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 161332241) has the molecular formula C124H137N13O31S and a molecular weight of 2337.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID161332241
Molecular FormulaC124H137N13O31S
Molecular Weight2337.59 g/mol
Exact Mass2335.93
IUPAC Name(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(CNCc6ccccc6)cs5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNC(C)(C)C)o5)c4C[C@H]3C[C@@H]12.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@@H]12.CN1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)o2)CC1
InChIInChI=1S/C33H33N3O7S.C31H36N4O8.C30H33N3O8.C30H35N3O8/c1-36(2)27-21-12-18-11-20-19(23-10-17(15-44-23)14-35-13-16-6-4-3-5-7-16)8-9-22(37)25(20)28(38)24(18)30(40)33(21,43)31(41)26(29(27)39)32(34)42;1-33(2)25-19-13-15-12-18-17(21-7-4-16(43-21)14-35-10-8-34(3)9-11-35)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(32)41;1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39;1-29(2,3)32-12-14-6-9-19(41-14)15-7-8-18(34)21-16(15)10-13-11-17-23(33(4)5)25(36)22(28(31)39)27(38)30(17,40)26(37)20(13)24(21)35/h3-10,15,18,21,27,35,37-38,41,43H,11-14H2,1-2H3,(H2,34,42);4-7,15,19,25,36-37,40,42H,8-14H2,1-3H3,(H2,32,41);5-8,14,18,24,34-35,38,40H,3-4,9-13H2,1-2H3,(H2,31,39);6-9,13,17,23,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39)/t18-,21-,27?,33-;15-,19-,25+,31-;14-,18-,24+,30-;13-,17-,23-,30-/m0000/s1
InChIKeyBPXRTJRJAKFGLI-CRLUYMSTSA-N
XLogP7.89
TPSA718.76 Ų
H-Bond Donors22
H-Bond Acceptors41
Rotatable Bonds22
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002337.59
LogP ≤ 57.89
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719119
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475964
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54694598
(4S,4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-[(dimethylamino)methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159718295
(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475980
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[2-ethyl-5-(piperidin-1-ylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70893416
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653863
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54686663
5-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-N-(2-methoxyethyl)furan-2-carboxamide;methane
CID 158083548
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54711846

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 161332241) is (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(CNCc6ccccc6)cs5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNC(C)(C)C)o5)c4C[C@H]3C[C@@H]12.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@H]3C[C@@H]12.CN1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C3=C4O)o2)CC1.
What is the InChIKey of (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BPXRTJRJAKFGLI-CRLUYMSTSA-N. The full InChI is InChI=1S/C33H33N3O7S.C31H36N4O8.C30H33N3O8.C30H35N3O8/c1-36(2)27-21-12-18-11-20-19(23-10-17(15-44-23)14-35-13-16-6-4-3-5-7-16)8-9-22(37)25(20)28(38)24(18)30(40)33(21,43)31(41)26(29(27)39)32(34)42;1-33(2)25-19-13-15-12-18-17(21-7-4-16(43-21)14-35-10-8-34(3)9-11-35)5-6-20(36)23(18)26(37)22(15)28(39)31(19,42)29(40)24(27(25)38)30(32)41;1-32(2)24-18-12-14-11-17-16(20-8-5-15(41-20)13-33-9-3-4-10-33)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39;1-29(2,3)32-12-14-6-9-19(41-14)15-7-8-18(34)21-16(15)10-13-11-17-23(33(4)5)25(36)22(28(31)39)27(38)30(17,40)26(37)20(13)24(21)35/h3-10,15,18,21,27,35,37-38,41,43H,11-14H2,1-2H3,(H2,34,42);4-7,15,19,25,36-37,40,42H,8-14H2,1-3H3,(H2,32,41);5-8,14,18,24,34-35,38,40H,3-4,9-13H2,1-2H3,(H2,31,39);6-9,13,17,23,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39)/t18-,21-,27?,33-;15-,19-,25+,31-;14-,18-,24+,30-;13-,17-,23-,30-/m0000/s1.
What are the key properties of (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2337.59 g/mol, XLogP of 7.89, 22 rotatable bonds, 22 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 161332241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).