(4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine

C98H110N14O35 — CID 160580709

About (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine

(4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine (PubChem CID 160580709) has the molecular formula C98H110N14O35 and a molecular weight of 2044.02 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine.

Molecular Properties

• Compound Name: (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine
• PubChem CID: 160580709
• Molecular Formula: C98H110N14O35
• Molecular Weight: 2044.02 g/mol
• Exact Mass: 2042.73
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine
• SMILES: C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)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)NCCCCNC(=O)Nc5ccc6c(c5O)C(O)=C5C(=O)[C@]7(O)C(O)=C(C(N)=O)C(=O)[C@@H](C)[C@@H]7C[C@@H]5[C@]6(C)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.NCCCCN
• InChI: InChI=1S/C48H52N6O18.C25H24N4O9.C21H22N2O8.C4H12N2/c1-15-19-13-21-27(37(61)47(19,71)39(63)29(31(15)55)41(49)65)35(59)25-17(45(21,3)69)7-9-23(33(25)57)53-43(67)51-11-5-6-12-52-44(68)54-24-10-8-18-26(34(24)58)36(60)28-22(46(18,4)70)14-20-16(2)32(56)30(42(50)66)40(64)48(20,72)38(28)62;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;1-6-8-5-9-12(17(27)21(8,31)18(28)13(14(6)24)19(23)29)16(26)11-7(20(9,2)30)3-4-10(22)15(11)25;5-3-1-2-4-6/h7-10,15-16,19-22,57-60,63-64,69-72H,5-6,11-14H2,1-4H3,(H2,49,65)(H2,50,66)(H2,51,53,67)(H2,52,54,68);3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36);3-4,6,8-9,25-26,28,30-31H,5,22H2,1-2H3,(H2,23,29);1-6H2/t15-,16-,19-,20-,21-,22-,45+,46+,47-,48-;9-,11-,12-,24+,25-;6-,8-,9-,20+,21-;/m000./s1
• InChIKey: ZZUJRFAUIUKXNU-RRNUDXMDSA-N
• XLogP: 0.92
• TPSA: 920.76 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 40
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.02
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine?

The IUPAC name of (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine (CID 160580709) is (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine.

What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine?

The canonical SMILES for (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine is C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)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)NCCCCNC(=O)Nc5ccc6c(c5O)C(O)=C5C(=O)[C@]7(O)C(O)=C(C(N)=O)C(=O)[C@@H](C)[C@@H]7C[C@@H]5[C@]6(C)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.NCCCCN.

What is the InChIKey of (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine?

The InChIKey is ZZUJRFAUIUKXNU-RRNUDXMDSA-N. The full InChI is InChI=1S/C48H52N6O18.C25H24N4O9.C21H22N2O8.C4H12N2/c1-15-19-13-21-27(37(61)47(19,71)39(63)29(31(15)55)41(49)65)35(59)25-17(45(21,3)69)7-9-23(33(25)57)53-43(67)51-11-5-6-12-52-44(68)54-24-10-8-18-26(34(24)58)36(60)28-22(46(18,4)70)14-20-16(2)32(56)30(42(50)66)40(64)48(20,72)38(28)62;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;1-6-8-5-9-12(17(27)21(8,31)18(28)13(14(6)24)19(23)29)16(26)11-7(20(9,2)30)3-4-10(22)15(11)25;5-3-1-2-4-6/h7-10,15-16,19-22,57-60,63-64,69-72H,5-6,11-14H2,1-4H3,(H2,49,65)(H2,50,66)(H2,51,53,67)(H2,52,54,68);3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36);3-4,6,8-9,25-26,28,30-31H,5,22H2,1-2H3,(H2,23,29);1-6H2/t15-,16-,19-,20-,21-,22-,45+,46+,47-,48-;9-,11-,12-,24+,25-;6-,8-,9-,20+,21-;/m000./s1.

What are the key properties of (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine?

(4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine has a molecular weight of 2044.02 g/mol, XLogP of 0.92, 15 rotatable bonds, 32 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,6S,12aR)-9-[4-[[(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]butylcarbamoylamino]-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(4S,4aS,5aS,6S,12aR)-9-amino-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;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;butane-1,4-diamine is sourced from PubChem (CID 160580709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).