(4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H40N4O9 — CID 54724478

About (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54724478) has the molecular formula C31H40N4O9 and a molecular weight of 612.68 g/mol. Its IUPAC name is (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54724478
• Molecular Formula: C31H40N4O9
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.28
• IUPAC Name: (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(NC(=O)[C@@H](N)CC3CCCCC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)C21
• InChI: InChI=1S/C31H40N4O9/c1-12-14-9-10-16(34-30(43)15(32)11-13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(33)42)28(41)31(21,44)27(19)40/h9-10,12-13,15,17,21-22,25,36-38,41,44H,4-8,11,32H2,1-3H3,(H2,33,42)(H,34,43)/t12-,15-,17?,21+,22-,25-,31-/m0/s1
• InChIKey: OUODSNWFKITERM-DMQYGSJOSA-N
• XLogP: 0.73
• TPSA: 236.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54724478) is (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)[C@@H](N)CC3CCCCC3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)C21.

What is the InChIKey of (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OUODSNWFKITERM-DMQYGSJOSA-N. The full InChI is InChI=1S/C31H40N4O9/c1-12-14-9-10-16(34-30(43)15(32)11-13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(33)42)28(41)31(21,44)27(19)40/h9-10,12-13,15,17,21-22,25,36-38,41,44H,4-8,11,32H2,1-3H3,(H2,33,42)(H,34,43)/t12-,15-,17?,21+,22-,25-,31-/m0/s1.

What are the key properties of (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 612.68 g/mol, XLogP of 0.73, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,6R,12aR)-9-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54724478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).