(4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C29H31FN2O8 — CID 134184999

About (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184999) has the molecular formula C29H31FN2O8 and a molecular weight of 554.57 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184999
• Molecular Formula: C29H31FN2O8
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H31FN2O8/c1-40-21-5-2-13(12-32-7-6-30)8-17(21)16-3-4-19(33)23-18(16)10-14-9-15-11-20(34)24(28(31)38)27(37)29(15,39)26(36)22(14)25(23)35/h2-5,8,14-15,20,24,32-35,39H,6-7,9-12H2,1H3,(H2,31,38)/t14-,15+,20?,24?,29+/m1/s1
• InChIKey: UUUGUWVABGFXFP-JKZHPCJASA-N
• XLogP: 1.32
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184999) is (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is UUUGUWVABGFXFP-JKZHPCJASA-N. The full InChI is InChI=1S/C29H31FN2O8/c1-40-21-5-2-13(12-32-7-6-30)8-17(21)16-3-4-19(33)23-18(16)10-14-9-15-11-20(34)24(28(31)38)27(37)29(15,39)26(36)22(14)25(23)35/h2-5,8,14-15,20,24,32-35,39H,6-7,9-12H2,1H3,(H2,31,38)/t14-,15+,20?,24?,29+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 1.32, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).