[(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate

C31H34N4O9 — CID 54733783

About [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate

[(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate (PubChem CID 54733783) has the molecular formula C31H34N4O9 and a molecular weight of 606.63 g/mol. Its IUPAC name is [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate
• PubChem CID: 54733783
• Molecular Formula: C31H34N4O9
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.23
• IUPAC Name: [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate
• SMILES: CNC(=O)Oc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C31H34N4O9/c1-33-30(42)44-26-15-6-5-13(12-35-7-4-8-35)9-16(15)23(36)20-17(26)10-14-11-18-22(34(2)3)25(38)21(29(32)41)28(40)31(18,43)27(39)19(14)24(20)37/h5-6,9,14,18,22,36-37,40,43H,4,7-8,10-12H2,1-3H3,(H2,32,41)(H,33,42)/t14-,18-,22-,31-/m0/s1
• InChIKey: KSDKEFUPXWTQKC-VAVHTVFJSA-N
• XLogP: 1.04
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate?

The IUPAC name of [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate (CID 54733783) is [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate.

What is the SMILES notation for [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate?

The canonical SMILES for [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate is CNC(=O)Oc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate?

The InChIKey is KSDKEFUPXWTQKC-VAVHTVFJSA-N. The full InChI is InChI=1S/C31H34N4O9/c1-33-30(42)44-26-15-6-5-13(12-35-7-4-8-35)9-16(15)23(36)20-17(26)10-14-11-18-22(34(2)3)25(38)21(29(32)41)28(40)31(18,43)27(39)19(14)24(20)37/h5-6,9,14,18,22,36-37,40,43H,4,7-8,10-12H2,1-3H3,(H2,32,41)(H,33,42)/t14-,18-,22-,31-/m0/s1.

What are the key properties of [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate?

[(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate has a molecular weight of 606.63 g/mol, XLogP of 1.04, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,7aS,8S,11aR)-2-(azetidin-1-ylmethyl)-10-carbamoyl-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6a,7,7a,8-tetrahydro-6H-pentacen-5-yl] N-methylcarbamate is sourced from PubChem (CID 54733783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).