(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H40N4O8 — CID 67816632

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67816632) has the molecular formula C30H40N4O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67816632
• Molecular Formula: C30H40N4O8
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.28
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1N(C)C)C[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)[C@@H]1CCOC1
• InChI: InChI=1S/C30H40N4O8/c1-6-34(16-7-8-42-13-16)12-15-11-19(35)21-17(23(15)32(2)3)9-14-10-18-24(33(4)5)26(37)22(29(31)40)28(39)30(18,41)27(38)20(14)25(21)36/h11,14,16,18,24,35-36,39,41H,6-10,12-13H2,1-5H3,(H2,31,40)/t14-,16+,18-,24-,30-/m0/s1
• InChIKey: FGICFUIHTQVRPE-XWUPCDSESA-N
• XLogP: 0.64
• TPSA: 177.10 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	584.67
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67816632) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-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)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1N(C)C)C[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)[C@@H]1CCOC1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FGICFUIHTQVRPE-XWUPCDSESA-N. The full InChI is InChI=1S/C30H40N4O8/c1-6-34(16-7-8-42-13-16)12-15-11-19(35)21-17(23(15)32(2)3)9-14-10-18-24(33(4)5)26(37)22(29(31)40)28(39)30(18,41)27(38)20(14)25(21)36/h11,14,16,18,24,35-36,39,41H,6-10,12-13H2,1-5H3,(H2,31,40)/t14-,16+,18-,24-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67816632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).