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

C32H42FN3O7 — CID 67813163

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67813163) has the molecular formula C32H42FN3O7 and a molecular weight of 599.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67813163
• Molecular Formula: C32H42FN3O7
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.30
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCN(Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1(CC)CCC1
• InChI: InChI=1S/C32H42FN3O7/c1-5-10-36(15-31(6-2)8-7-9-31)14-17-13-20(37)22-18(24(17)33)11-16-12-19-25(35(3)4)27(39)23(30(34)42)29(41)32(19,43)28(40)21(16)26(22)38/h13,16,19,25,37-38,41,43H,5-12,14-15H2,1-4H3,(H2,34,42)/t16-,19-,25-,32-/m0/s1
• InChIKey: JVJLAFTYUUNFIU-PDSQXGHHSA-N
• XLogP: 2.90
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67813163) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCN(Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1(CC)CCC1.

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

The InChIKey is JVJLAFTYUUNFIU-PDSQXGHHSA-N. The full InChI is InChI=1S/C32H42FN3O7/c1-5-10-36(15-31(6-2)8-7-9-31)14-17-13-20(37)22-18(24(17)33)11-16-12-19-25(35(3)4)27(39)23(30(34)42)29(41)32(19,43)28(40)21(16)26(22)38/h13,16,19,25,37-38,41,43H,5-12,14-15H2,1-4H3,(H2,34,42)/t16-,19-,25-,32-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 599.70 g/mol, XLogP of 2.90, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67813163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).