(4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

C129H147N14O35P — CID 157152405

About (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

(4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 157152405) has the molecular formula C129H147N14O35P and a molecular weight of 2484.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• PubChem CID: 157152405
• Molecular Formula: C129H147N14O35P
• Molecular Weight: 2484.63 g/mol
• Exact Mass: 2482.99
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• SMILES: C=CCCOC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(C#CC2=CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C40H47N4O10P.C31H33N3O9.C30H33N3O7.C28H34N4O9/c1-7-53-55(52,54-8-2)39(42-24-12-10-9-11-13-24)22-16-14-21(15-17-22)25-20-28(43(3)4)26-18-23-19-27-32(44(5)6)35(47)31(38(41)50)37(49)40(27,51)36(48)29(23)34(46)30(26)33(25)45;1-30(2,3)19-12-16(13-7-6-8-15(9-13)34(42)43)17-10-14-11-18-23(33(4)5)26(37)22(29(32)40)28(39)31(18,41)27(38)20(14)25(36)21(17)24(19)35;1-32(2)19-13-15(10-9-14-7-5-6-8-14)24(34)21-17(19)11-16-12-18-23(33(3)4)26(36)22(29(31)39)28(38)30(18,40)27(37)20(16)25(21)35;1-6-7-8-41-27(39)30-15-11-16(31(2)3)13-9-12-10-14-20(32(4)5)23(35)19(26(29)38)25(37)28(14,40)24(36)17(12)22(34)18(13)21(15)33/h9-17,20,23,27,32,39,42,45-46,49,51H,7-8,18-19H2,1-6H3,(H2,41,50);6-9,12,14,18,23,35-36,39,41H,10-11H2,1-5H3,(H2,32,40);7,13,16,18,23,34-35,38,40H,5-6,8,11-12H2,1-4H3,(H2,31,39);6,11-12,14,20,33-34,37,40H,1,7-10H2,2-5H3,(H2,29,38)(H,30,39)/t23-,27-,32-,39?,40-;14-,18-,23-,31-;16-,18-,23-,30-;12-,14-,20-,28-/m0000/s1
• InChIKey: HDAPXEBJNCOUQC-KERVINRASA-N
• XLogP: 10.56
• TPSA: 784.31 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.63
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 157152405) is (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is C=CCCOC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CCOP(=O)(OCC)C(Nc1ccccc1)c1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(C#CC2=CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The InChIKey is HDAPXEBJNCOUQC-KERVINRASA-N. The full InChI is InChI=1S/C40H47N4O10P.C31H33N3O9.C30H33N3O7.C28H34N4O9/c1-7-53-55(52,54-8-2)39(42-24-12-10-9-11-13-24)22-16-14-21(15-17-22)25-20-28(43(3)4)26-18-23-19-27-32(44(5)6)35(47)31(38(41)50)37(49)40(27,51)36(48)29(23)34(46)30(26)33(25)45;1-30(2,3)19-12-16(13-7-6-8-15(9-13)34(42)43)17-10-14-11-18-23(33(4)5)26(37)22(29(32)40)28(39)31(18,41)27(38)20(14)25(36)21(17)24(19)35;1-32(2)19-13-15(10-9-14-7-5-6-8-14)24(34)21-17(19)11-16-12-18-23(33(3)4)26(36)22(29(31)39)28(38)30(18,40)27(37)20(16)25(21)35;1-6-7-8-41-27(39)30-15-11-16(31(2)3)13-9-12-10-14-20(32(4)5)23(35)19(26(29)38)25(37)28(14,40)24(36)17(12)22(34)18(13)21(15)33/h9-17,20,23,27,32,39,42,45-46,49,51H,7-8,18-19H2,1-6H3,(H2,41,50);6-9,12,14,18,23,35-36,39,41H,10-11H2,1-5H3,(H2,32,40);7,13,16,18,23,34-35,38,40H,5-6,8,11-12H2,1-4H3,(H2,31,39);6,11-12,14,20,33-34,37,40H,1,7-10H2,2-5H3,(H2,29,38)(H,30,39)/t23-,27-,32-,39?,40-;14-,18-,23-,31-;16-,18-,23-,30-;12-,14-,20-,28-/m0000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

(4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 2484.63 g/mol, XLogP of 10.56, 26 rotatable bonds, 22 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[4-[anilino(diethoxyphosphoryl)methyl]phenyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;but-3-enyl N-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 157152405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).