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

C27H35N3O9 — CID 137475703

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

(4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475703) has the molecular formula C27H35N3O9 and a molecular weight of 545.59 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475703
• Molecular Formula: C27H35N3O9
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCOCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=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]1C2
• InChI: InChI=1S/C27H35N3O9/c1-6-7-39-10-11-8-14(29(2)3)12-9-13-16(22(33)15(12)20(11)31)24(35)27(38)18(21(13)32)19(30(4)5)23(34)17(25(27)36)26(28)37/h8,13,18-19,21,31-33,36,38H,6-7,9-10H2,1-5H3,(H2,28,37)/t13-,18-,19+,21+,27+/m1/s1
• InChIKey: LIJHGGMWMGDELB-FOTXZQBWSA-N
• XLogP: -0.07
• TPSA: 194.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475703) is (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCOCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=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]1C2.

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

The InChIKey is LIJHGGMWMGDELB-FOTXZQBWSA-N. The full InChI is InChI=1S/C27H35N3O9/c1-6-7-39-10-11-8-14(29(2)3)12-9-13-16(22(33)15(12)20(11)31)24(35)27(38)18(21(13)32)19(30(4)5)23(34)17(25(27)36)26(28)37/h8,13,18-19,21,31-33,36,38H,6-7,9-10H2,1-5H3,(H2,28,37)/t13-,18-,19+,21+,27+/m1/s1.

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

(4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 545.59 g/mol, XLogP of -0.07, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-9-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).