(4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H42N4O7 — CID 123683230

About (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123683230) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123683230
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O)[C@H](C)C1CC1
• InChI: InChI=1S/C31H42N4O7/c1-7-35(14(2)15-8-9-15)13-17-12-20(36)22-18(24(17)33(3)4)10-16-11-19-25(34(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h12,14-16,19,21,23,25,36,42H,7-11,13H2,1-6H3,(H2,32,41)/t14-,16+,19+,21?,23?,25+,31+/m1/s1
• InChIKey: GJNZAAWAWZITAR-QLXMZHRCSA-N
• XLogP: 0.55
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123683230) is (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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)C1C2=O)[C@H](C)C1CC1.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is GJNZAAWAWZITAR-QLXMZHRCSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-7-35(14(2)15-8-9-15)13-17-12-20(36)22-18(24(17)33(3)4)10-16-11-19-25(34(5)6)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h12,14-16,19,21,23,25,36,42H,7-11,13H2,1-6H3,(H2,32,41)/t14-,16+,19+,21?,23?,25+,31+/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-[[[(1R)-1-cyclopropylethyl]-ethylamino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123683230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).