(4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C37H43N3O8 — CID 123551573

About (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 123551573) has the molecular formula C37H43N3O8 and a molecular weight of 657.76 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 123551573
• Molecular Formula: C37H43N3O8
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.31
• IUPAC Name: (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C37H43N3O8/c1-40(2)30-25-17-23-16-24-20(11-10-19-7-4-3-5-8-19)15-21(12-13-26(41)22-9-6-14-39-18-22)31(42)28(24)32(43)27(23)34(45)37(25,48)35(46)29(33(30)44)36(38)47/h6,9,14-15,18-19,23,25,30,42-43,46,48H,3-5,7-8,10-13,16-17H2,1-2H3,(H2,38,47)/t23-,25-,30-,37-/m0/s1
• InChIKey: WYSQWMWHCJELOK-ZDKSOVOTSA-N
• XLogP: 3.69
• TPSA: 191.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
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,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 123551573) is (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CCC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is WYSQWMWHCJELOK-ZDKSOVOTSA-N. The full InChI is InChI=1S/C37H43N3O8/c1-40(2)30-25-17-23-16-24-20(11-10-19-7-4-3-5-8-19)15-21(12-13-26(41)22-9-6-14-39-18-22)31(42)28(24)32(43)27(23)34(45)37(25,48)35(46)29(33(30)44)36(38)47/h6,9,14-15,18-19,23,25,30,42-43,46,48H,3-5,7-8,10-13,16-17H2,1-2H3,(H2,38,47)/t23-,25-,30-,37-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 657.76 g/mol, XLogP of 3.69, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123551573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).