(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H31N3O9S — CID 91393026

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91393026) has the molecular formula C25H31N3O9S and a molecular weight of 549.60 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91393026
• Molecular Formula: C25H31N3O9S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.18
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCNS(C)(=O)=O)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C25H31N3O9S/c1-28(2)15-9-11(5-4-6-27-38(3,36)37)20(30)18-14(15)8-12-7-13-10-16(29)19(24(26)34)23(33)25(13,35)22(32)17(12)21(18)31/h9,12-13,17,19,27,30,35H,4-8,10H2,1-3H3,(H2,26,34)/t12-,13+,17?,19?,25+/m1/s1
• InChIKey: ADPYXDDTAFOFJS-HOJFSAQUSA-N
• XLogP: -1.13
• TPSA: 201.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91393026) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CCCNS(C)(=O)=O)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ADPYXDDTAFOFJS-HOJFSAQUSA-N. The full InChI is InChI=1S/C25H31N3O9S/c1-28(2)15-9-11(5-4-6-27-38(3,36)37)20(30)18-14(15)8-12-7-13-10-16(29)19(24(26)34)23(33)25(13,35)22(32)17(12)21(18)31/h9,12-13,17,19,27,30,35H,4-8,10H2,1-3H3,(H2,26,34)/t12-,13+,17?,19?,25+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 549.60 g/mol, XLogP of -1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)propyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91393026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).