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

C33H45N5O8 — CID 100968111

About (4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-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)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 100968111) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-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)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 100968111
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)CNC2CCCCCCC2)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/C33H45N5O8/c1-37(2)21-14-20(36-22(39)15-35-17-10-8-6-5-7-9-11-17)27(40)24-18(21)12-16-13-19-26(38(3)4)29(42)25(32(34)45)31(44)33(19,46)30(43)23(16)28(24)41/h14,16-17,19,26,35,40-41,44,46H,5-13,15H2,1-4H3,(H2,34,45)(H,36,39)/t16-,19-,26-,33-/m0/s1
• InChIKey: SKZPCWNJKRNOCJ-WNBQKGBASA-N
• XLogP: 1.67
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	7
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,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-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)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 100968111) is (4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-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)-9-[[2-(cyclooctylamino)acetyl]amino]-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)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNC2CCCCCCC2)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)-9-[[2-(cyclooctylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SKZPCWNJKRNOCJ-WNBQKGBASA-N. The full InChI is InChI=1S/C33H45N5O8/c1-37(2)21-14-20(36-22(39)15-35-17-10-8-6-5-7-9-11-17)27(40)24-18(21)12-16-13-19-26(38(3)4)29(42)25(32(34)45)31(44)33(19,46)30(43)23(16)28(24)41/h14,16-17,19,26,35,40-41,44,46H,5-13,15H2,1-4H3,(H2,34,45)(H,36,39)/t16-,19-,26-,33-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-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)-9-[[2-(cyclooctylamino)acetyl]amino]-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 639.75 g/mol, XLogP of 1.67, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[[2-(cyclooctylamino)acetyl]amino]-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 100968111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).