(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H36N2O8S — CID 123584472

About (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123584472) has the molecular formula C28H36N2O8S and a molecular weight of 560.67 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123584472
• Molecular Formula: C28H36N2O8S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.22
• IUPAC Name: (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCCCSC[C@H]1c2cccc(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/C28H36N2O8S/c1-4-5-6-7-11-39-12-14-13-9-8-10-15(31)16(13)22(32)18-17(14)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h8-10,14,17-21,23,31,33,38H,4-7,11-12H2,1-3H3,(H2,29,37)/t14-,17+,18?,19?,20+,21-,23-,28-/m0/s1
• InChIKey: YRTXYELXNQXEEU-SNNHGYQHSA-N
• XLogP: 0.69
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	0.69
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 (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123584472) is (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCCCSC[C@H]1c2cccc(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,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is YRTXYELXNQXEEU-SNNHGYQHSA-N. The full InChI is InChI=1S/C28H36N2O8S/c1-4-5-6-7-11-39-12-14-13-9-8-10-15(31)16(13)22(32)18-17(14)23(33)20-21(30(2)3)24(34)19(27(29)37)26(36)28(20,38)25(18)35/h8-10,14,17-21,23,31,33,38H,4-7,11-12H2,1-3H3,(H2,29,37)/t14-,17+,18?,19?,20+,21-,23-,28-/m0/s1.

What are the key properties of (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 560.67 g/mol, XLogP of 0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-6-(hexylsulfanylmethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123584472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).