(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H35N5O8 — CID 90722325

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90722325) has the molecular formula C29H35N5O8 and a molecular weight of 581.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90722325
• Molecular Formula: C29H35N5O8
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.25
• IUPAC Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CONCc1ccc(-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)[nH]1
• InChI: InChI=1S/C29H35N5O8/c1-33(2)18-10-14(17-7-6-13(32-17)11-31-42-5)23(35)20-15(18)8-12-9-16-22(34(3)4)25(37)21(28(30)40)27(39)29(16,41)26(38)19(12)24(20)36/h6-7,10,12,16,19,21-22,31-32,35,41H,8-9,11H2,1-5H3,(H2,30,40)/t12-,16-,19?,21?,22-,29-/m0/s1
• InChIKey: WTTKBGUIMLOLFF-LFLWRZEDSA-N
• XLogP: -0.42
• TPSA: 195.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90722325) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CONCc1ccc(-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)[nH]1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is WTTKBGUIMLOLFF-LFLWRZEDSA-N. The full InChI is InChI=1S/C29H35N5O8/c1-33(2)18-10-14(17-7-6-13(32-17)11-31-42-5)23(35)20-15(18)8-12-9-16-22(34(3)4)25(37)21(28(30)40)27(39)29(16,41)26(38)19(12)24(20)36/h6-7,10,12,16,19,21-22,31-32,35,41H,8-9,11H2,1-5H3,(H2,30,40)/t12-,16-,19?,21?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-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-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 581.63 g/mol, XLogP of -0.42, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[(methoxyamino)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90722325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).