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

C30H34N2O7 — CID 157361070

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 157361070) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 157361070
• Molecular Formula: C30H34N2O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CCCCCc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
• InChI: InChI=1S/C30H34N2O7/c1-4-5-6-7-14-8-9-15-11-16-12-17-13-19-23(32(2)3)26(35)22(29(31)38)28(37)30(19,39)27(36)21(17)25(34)20(16)24(33)18(15)10-14/h8-11,17,19,23,33-34,37,39H,4-7,12-13H2,1-3H3,(H2,31,38)/t17-,19-,23-,30-/m0/s1
• InChIKey: VALJWZVQJSTIBC-FVJNVVATSA-N
• XLogP: 2.85
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 157361070) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-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-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CCCCCc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.

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

The InChIKey is VALJWZVQJSTIBC-FVJNVVATSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-4-5-6-7-14-8-9-15-11-16-12-17-13-19-23(32(2)3)26(35)22(29(31)38)28(37)30(19,39)27(36)21(17)25(34)20(16)24(33)18(15)10-14/h8-11,17,19,23,33-34,37,39H,4-7,12-13H2,1-3H3,(H2,31,38)/t17-,19-,23-,30-/m0/s1.

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 2.85, 6 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)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-pentyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 157361070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).