(4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H35N3O8 — CID 137476306

About (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476306) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476306
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(CC)Cc1cc(-c2ccoc2)c2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1C2
• InChI: InChI=1S/C30H35N3O8/c1-5-33(6-2)12-16-10-17(14-7-8-41-13-14)18-9-15-11-19-23(32(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)20(15)25(35)21(18)24(16)34/h7-8,10,13,15,19,23,34-35,38,40H,5-6,9,11-12H2,1-4H3,(H2,31,39)/t15-,19+,23-,30+/m0/s1
• InChIKey: BVISNLOAYZFDPN-PILLFTQLSA-N
• XLogP: 2.07
• TPSA: 177.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476306) is (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)Cc1cc(-c2ccoc2)c2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BVISNLOAYZFDPN-PILLFTQLSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-5-33(6-2)12-16-10-17(14-7-8-41-13-14)18-9-15-11-19-23(32(3)4)26(36)22(29(31)39)28(38)30(19,40)27(37)20(15)25(35)21(18)24(16)34/h7-8,10,13,15,19,23,34-35,38,40H,5-6,9,11-12H2,1-4H3,(H2,31,39)/t15-,19+,23-,30+/m0/s1.

What are the key properties of (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aR,12aS)-9-(diethylaminomethyl)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).