(4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C27H28N2O9 — CID 70832030

About (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 70832030) has the molecular formula C27H28N2O9 and a molecular weight of 524.53 g/mol. Its IUPAC name is (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 70832030
• Molecular Formula: C27H28N2O9
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.18
• IUPAC Name: (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: COc1c2c(c(O)c3cc(CO)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C[C@@H]1C2
• InChI: InChI=1S/C27H28N2O9/c1-29(2)19-15-8-11-7-14-17(20(31)13-6-10(9-30)4-5-12(13)23(14)38-3)21(32)16(11)24(34)27(15,37)25(35)18(22(19)33)26(28)36/h4-6,11,15,19,30-32,35,37H,7-9H2,1-3H3,(H2,28,36)/t11-,15?,19-,27-/m0/s1
• InChIKey: GOABDJOPOINRLC-LAQBOYLASA-N
• XLogP: 0.62
• TPSA: 190.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
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,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 70832030) is (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is COc1c2c(c(O)c3cc(CO)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C[C@@H]1C2.

What is the InChIKey of (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is GOABDJOPOINRLC-LAQBOYLASA-N. The full InChI is InChI=1S/C27H28N2O9/c1-29(2)19-15-8-11-7-14-17(20(31)13-6-10(9-30)4-5-12(13)23(14)38-3)21(32)16(11)24(34)27(15,37)25(35)18(22(19)33)26(28)36/h4-6,11,15,19,30-32,35,37H,7-9H2,1-3H3,(H2,28,36)/t11-,15?,19-,27-/m0/s1.

What are the key properties of (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 524.53 g/mol, XLogP of 0.62, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 70832030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).