(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride

C26H39ClN2O10 — CID 78759334

About (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride

(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride (PubChem CID 78759334) has the molecular formula C26H39ClN2O10 and a molecular weight of 575.06 g/mol. Its IUPAC name is (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride.

Molecular Properties

• Compound Name: (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride
• PubChem CID: 78759334
• Molecular Formula: C26H39ClN2O10
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.23
• IUPAC Name: (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride
• SMILES: C.CCCO.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.Cl.O
• InChI: InChI=1S/C22H24N2O8.C3H8O.CH4.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3-4;;;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);4H,2-3H2,1H3;1H4;1H;1H2/t7-,10?,14?,15-,17?,22-;;;;/m0..../s1
• InChIKey: HTPZYOHLZWOXSH-NICKJTDKSA-N
• XLogP: 0.12
• TPSA: 233.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
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,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride?

The IUPAC name of (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride (CID 78759334) is (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride.

What is the SMILES notation for (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride?

The canonical SMILES for (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride is C.CCCO.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.Cl.O.

What is the InChIKey of (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride?

The InChIKey is HTPZYOHLZWOXSH-NICKJTDKSA-N. The full InChI is InChI=1S/C22H24N2O8.C3H8O.CH4.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3-4;;;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);4H,2-3H2,1H3;1H4;1H;1H2/t7-,10?,14?,15-,17?,22-;;;;/m0..../s1.

What are the key properties of (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride?

(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride has a molecular weight of 575.06 g/mol, XLogP of 0.12, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride is sourced from PubChem (CID 78759334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).