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

C30H42N4O7 — CID 67816619

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

(4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67816619) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-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)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67816619
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-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(C)(C)C
• InChI: InChI=1S/C30H42N4O7/c1-9-34(29(2,3)4)13-15-12-18(35)20-16(22(15)32(5)6)10-14-11-17-23(33(7)8)25(37)21(28(31)40)27(39)30(17,41)26(38)19(14)24(20)36/h12,14,17,23,35-36,39,41H,9-11,13H2,1-8H3,(H2,31,40)/t14-,17-,23-,30-/m0/s1
• InChIKey: WQYMFRKFRPZVRO-ALDKRDSJSA-N
• XLogP: 1.65
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-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)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67816619) is (4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-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)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-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)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-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(C)(C)C.

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

The InChIKey is WQYMFRKFRPZVRO-ALDKRDSJSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-9-34(29(2,3)4)13-15-12-18(35)20-16(22(15)32(5)6)10-14-11-17-23(33(7)8)25(37)21(28(31)40)27(39)30(17,41)26(38)19(14)24(20)36/h12,14,17,23,35-36,39,41H,9-11,13H2,1-8H3,(H2,31,40)/t14-,17-,23-,30-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 1.65, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[[tert-butyl(ethyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67816619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).