(4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H37N3O8 — CID 137475902

About (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475902) has the molecular formula C28H37N3O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475902
• Molecular Formula: C28H37N3O8
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.26
• IUPAC Name: (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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]1c2c(N(C)C)cc(C(C)(C)C)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)[C@@H]21
• InChI: InChI=1S/C28H37N3O8/c1-10-13-12(30(5)6)9-11(27(2,3)4)20(32)15(13)21(33)16-14(10)22(34)18-19(31(7)8)23(35)17(26(29)38)25(37)28(18,39)24(16)36/h9-10,14,18-19,22,32-34,37,39H,1-8H3,(H2,29,38)/t10-,14+,18-,19-,22-,28-/m0/s1
• InChIKey: IHDTXMWNRMEVOC-BAXAFXTMSA-N
• XLogP: 0.86
• TPSA: 184.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
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,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475902) is (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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]1c2c(N(C)C)cc(C(C)(C)C)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)[C@@H]21.

What is the InChIKey of (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IHDTXMWNRMEVOC-BAXAFXTMSA-N. The full InChI is InChI=1S/C28H37N3O8/c1-10-13-12(30(5)6)9-11(27(2,3)4)20(32)15(13)21(33)16-14(10)22(34)18-19(31(7)8)23(35)17(26(29)38)25(37)28(18,39)24(16)36/h9-10,14,18-19,22,32-34,37,39H,1-8H3,(H2,29,38)/t10-,14+,18-,19-,22-,28-/m0/s1.

What are the key properties of (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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 543.62 g/mol, XLogP of 0.86, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5S,5aR,6R,12aR)-9-tert-butyl-4,7-bis(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 137475902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).