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

C25H25N3O10S — CID 90728131

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-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)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90728131) has the molecular formula C25H25N3O10S and a molecular weight of 559.55 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-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)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90728131
• Molecular Formula: C25H25N3O10S
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.13
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#CC(=O)NS(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/C25H25N3O10S/c1-28(2)14-8-10(4-5-16(30)27-39(3,37)38)20(31)18-13(14)7-11-6-12-9-15(29)19(24(26)35)23(34)25(12,36)22(33)17(11)21(18)32/h8,11-12,17,19,31,36H,6-7,9H2,1-3H3,(H2,26,35)(H,27,30)/t11-,12+,17?,19?,25+/m1/s1
• InChIKey: ANZWFHIPSSHPQO-JSNKMYLXSA-N
• XLogP: -2.18
• TPSA: 218.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-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)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90728131) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-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)-3-oxoprop-1-ynyl]-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)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(C#CC(=O)NS(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)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ANZWFHIPSSHPQO-JSNKMYLXSA-N. The full InChI is InChI=1S/C25H25N3O10S/c1-28(2)14-8-10(4-5-16(30)27-39(3,37)38)20(31)18-13(14)7-11-6-12-9-15(29)19(24(26)35)23(34)25(12,36)22(33)17(11)21(18)32/h8,11-12,17,19,31,36H,6-7,9H2,1-3H3,(H2,26,35)(H,27,30)/t11-,12+,17?,19?,25+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-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)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 559.55 g/mol, XLogP of -2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90728131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).