(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H35N3O7 — CID 54740239

About (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54740239) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 54740239
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CNC(C)(C)C)cc5c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H35N3O7/c1-29(2,3)32-12-13-6-7-14-9-15-10-16-11-18-22(33(4)5)25(36)21(28(31)39)27(38)30(18,40)26(37)20(16)24(35)19(15)23(34)17(14)8-13/h6-9,16,18,22,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39)/t16-,18-,22-,30-/m0/s1
• InChIKey: WJFWWSXAALDJJL-SNSDUMTJSA-N
• XLogP: 2.01
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54740239) is (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(CNC(C)(C)C)cc5c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is WJFWWSXAALDJJL-SNSDUMTJSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-29(2,3)32-12-13-6-7-14-9-15-10-16-11-18-22(33(4)5)25(36)21(28(31)39)27(38)30(18,40)26(37)20(16)24(35)19(15)23(34)17(14)8-13/h6-9,16,18,22,32,34-35,38,40H,10-12H2,1-5H3,(H2,31,39)/t16-,18-,22-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 2.01, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54740239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).