(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H33N3O8 — CID 59331828

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 59331828) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 59331828
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-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(cc5ccc(CN6CCOCC6)cc5c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H33N3O8/c1-32(2)23-19-12-17-11-16-10-15-4-3-14(13-33-5-7-41-8-6-33)9-18(15)24(34)20(16)25(35)21(17)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3-4,9-10,17,19,23,34-35,38,40H,5-8,11-13H2,1-2H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1
• InChIKey: ISEBTSQJIJOWFY-FVJNVVATSA-N
• XLogP: 0.95
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	0.95
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,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 59331828) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-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(cc5ccc(CN6CCOCC6)cc5c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is ISEBTSQJIJOWFY-FVJNVVATSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-32(2)23-19-12-17-11-16-10-15-4-3-14(13-33-5-7-41-8-6-33)9-18(15)24(34)20(16)25(35)21(17)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h3-4,9-10,17,19,23,34-35,38,40H,5-8,11-13H2,1-2H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 0.95, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(morpholin-4-ylmethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 59331828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).