(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H36FN3O6 — CID 89016204

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89016204) has the molecular formula C29H36FN3O6 and a molecular weight of 541.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 89016204
• Molecular Formula: C29H36FN3O6
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.26
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CN5CCC(C)CC5)cc(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C29H36FN3O6/c1-13-5-7-33(8-6-13)12-16-11-19(34)22-17(23(16)30)9-15-10-18-24(32(3)4)26(36)20(28(31)38)14(2)29(18,39)27(37)21(15)25(22)35/h11,13,15,18,24,34-36,39H,2,5-10,12H2,1,3-4H3,(H2,31,38)/t15-,18-,24-,29-/m0/s1
• InChIKey: MXMQFCBFRZYBBB-OVKCDEPYSA-N
• XLogP: 2.32
• TPSA: 147.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89016204) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C1C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(F)c(CN5CCC(C)CC5)cc(O)c4C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MXMQFCBFRZYBBB-OVKCDEPYSA-N. The full InChI is InChI=1S/C29H36FN3O6/c1-13-5-7-33(8-6-13)12-16-11-19(34)22-17(23(16)30)9-15-10-18-24(32(3)4)26(36)20(28(31)38)14(2)29(18,39)27(37)21(15)25(22)35/h11,13,15,18,24,34-36,39H,2,5-10,12H2,1,3-4H3,(H2,31,38)/t15-,18-,24-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 2.32, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-methylidene-8-[(4-methylpiperidin-1-yl)methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89016204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).