(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H33N3O9 — CID 91529871

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91529871) has the molecular formula C30H33N3O9 and a molecular weight of 579.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91529871
• Molecular Formula: C30H33N3O9
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.22
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CONCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C30H33N3O9/c1-33(2)24-18-11-14-10-17-15(16-9-13(12-32-42-4)5-8-20(16)41-3)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-9,14,18,21,23-24,32,34,40H,10-12H2,1-4H3,(H2,31,39)/t14-,18-,21?,23?,24-,30-/m0/s1
• InChIKey: CMWOWTXOWNIFLV-WXFMTJAYSA-N
• XLogP: 0.19
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
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-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91529871) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-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-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CONCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.

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

The InChIKey is CMWOWTXOWNIFLV-WXFMTJAYSA-N. The full InChI is InChI=1S/C30H33N3O9/c1-33(2)24-18-11-14-10-17-15(16-9-13(12-32-42-4)5-8-20(16)41-3)6-7-19(34)22(17)25(35)21(14)27(37)30(18,40)28(38)23(26(24)36)29(31)39/h5-9,14,18,21,23-24,32,34,40H,10-12H2,1-4H3,(H2,31,39)/t14-,18-,21?,23?,24-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91529871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).