(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C31H36N2O7 — CID 158901867

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 158901867) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 158901867
• Molecular Formula: C31H36N2O7
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.25
• IUPAC Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5c(CCC(C)(C)C)cccc5c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C31H36N2O7/c1-30(2,3)10-9-14-7-6-8-17-18(14)12-15-11-16-13-19-23(33(4)5)26(36)22(29(32)39)28(38)31(19,40)27(37)21(16)25(35)20(15)24(17)34/h6-8,12,16,19,23,34-35,38,40H,9-11,13H2,1-5H3,(H2,32,39)/t16-,19-,23-,31-/m0/s1
• InChIKey: MNWWDKFAUWXBPD-YIQPDBGMSA-N
• XLogP: 3.10
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 158901867) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5c(CCC(C)(C)C)cccc5c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is MNWWDKFAUWXBPD-YIQPDBGMSA-N. The full InChI is InChI=1S/C31H36N2O7/c1-30(2,3)10-9-14-7-6-8-17-18(14)12-15-11-16-13-19-23(33(4)5)26(36)22(29(32)39)28(38)31(19,40)27(37)21(16)25(35)20(15)24(17)34/h6-8,12,16,19,23,34-35,38,40H,9-11,13H2,1-5H3,(H2,32,39)/t16-,19-,23-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 3.10, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-8-(3,3-dimethylbutyl)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 158901867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).