(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C35H42N6O11 — CID 91124373

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91124373) has the molecular formula C35H42N6O11 and a molecular weight of 722.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91124373
• Molecular Formula: C35H42N6O11
• Molecular Weight: 722.75 g/mol
• Exact Mass: 722.29
• IUPAC Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN(CC(C)(C)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)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)C1C2=O
• InChI: InChI=1S/C35H42N6O11/c1-34(2,49)15-40(33(48)37-18-7-9-19(10-8-18)41(51)52)14-17-13-22(38(3)4)20-11-16-12-21-26(39(5)6)29(44)25(32(36)47)31(46)35(21,50)30(45)23(16)28(43)24(20)27(17)42/h7-10,13,16,21,23,25-26,42,49-50H,11-12,14-15H2,1-6H3,(H2,36,47)(H,37,48)/t16-,21-,23?,25?,26-,35-/m0/s1
• InChIKey: MWFXTAPCZCABCV-LZZDVTBZSA-N
• XLogP: 0.65
• TPSA: 254.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.75
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91124373) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN(CC(C)(C)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)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)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MWFXTAPCZCABCV-LZZDVTBZSA-N. The full InChI is InChI=1S/C35H42N6O11/c1-34(2,49)15-40(33(48)37-18-7-9-19(10-8-18)41(51)52)14-17-13-22(38(3)4)20-11-16-12-21-26(39(5)6)29(44)25(32(36)47)31(46)35(21,50)30(45)23(16)28(43)24(20)27(17)42/h7-10,13,16,21,23,25-26,42,49-50H,11-12,14-15H2,1-6H3,(H2,36,47)(H,37,48)/t16-,21-,23?,25?,26-,35-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 722.75 g/mol, XLogP of 0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(2-hydroxy-2-methylpropyl)-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91124373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).