(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H31N3O8 — CID 89259898

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89259898) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 89259898
• Molecular Formula: C26H31N3O8
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C=CCONCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(OC)C(=O)C1=C2O
• InChI: InChI=1S/C26H31N3O8/c1-5-8-37-28-11-12-6-7-16(30)18-14(12)9-13-10-15-20(29(2)3)22(32)19(25(27)35)24(34)26(15,36-4)23(33)17(13)21(18)31/h5-7,13,15,20,28,30-31,34H,1,8-11H2,2-4H3,(H2,27,35)/t13-,15-,20-,26-/m0/s1
• InChIKey: AZEBNGFNTRJCGR-AVZBAUEKSA-N
• XLogP: 0.83
• TPSA: 171.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89259898) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=CCONCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(OC)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AZEBNGFNTRJCGR-AVZBAUEKSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-5-8-37-28-11-12-6-7-16(30)18-14(12)9-13-10-15-20(29(2)3)22(32)19(25(27)35)24(34)26(15,36-4)23(33)17(13)21(18)31/h5-7,13,15,20,28,30-31,34H,1,8-11H2,2-4H3,(H2,27,35)/t13-,15-,20-,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 0.83, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-[(prop-2-enoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89259898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).