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

C32H38N4O9 — CID 54740547

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54740547) has the molecular formula C32H38N4O9 and a molecular weight of 622.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54740547
• Molecular Formula: C32H38N4O9
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.26
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccc(CN3CCOCC3)o2)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)C1=C2O
• InChI: InChI=1S/C32H38N4O9/c1-34(2)20-13-18(21-6-5-16(45-21)14-36-7-9-44-10-8-36)26(37)23-17(20)11-15-12-19-25(35(3)4)28(39)24(31(33)42)30(41)32(19,43)29(40)22(15)27(23)38/h5-6,13,15,19,25,37-38,41,43H,7-12,14H2,1-4H3,(H2,33,42)/t15-,19-,25-,32-/m0/s1
• InChIKey: UHESOAVQJPREAX-XZJXKXEKSA-N
• XLogP: 1.12
• TPSA: 190.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54740547) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccc(CN3CCOCC3)o2)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)C1=C2O.

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

The InChIKey is UHESOAVQJPREAX-XZJXKXEKSA-N. The full InChI is InChI=1S/C32H38N4O9/c1-34(2)20-13-18(21-6-5-16(45-21)14-36-7-9-44-10-8-36)26(37)23-17(20)11-15-12-19-25(35(3)4)28(39)24(31(33)42)30(41)32(19,43)29(40)22(15)27(23)38/h5-6,13,15,19,25,37-38,41,43H,7-12,14H2,1-4H3,(H2,33,42)/t15-,19-,25-,32-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 622.68 g/mol, XLogP of 1.12, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[5-(morpholin-4-ylmethyl)furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54740547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).