[(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate

C27H33N3O9 — CID 140958610

About [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate

[(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate (PubChem CID 140958610) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate
• PubChem CID: 140958610
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate
• SMILES: C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](OC(=O)NC(C)(C)C)[C@H]21
• InChI: InChI=1S/C27H33N3O9/c1-10-11-8-7-9-12(31)14(11)19(32)15-13(10)21(39-25(37)29-26(2,3)4)17-18(30(5)6)20(33)16(24(28)36)23(35)27(17,38)22(15)34/h7-10,13,17-18,21,31-32,35,38H,1-6H3,(H2,28,36)(H,29,37)/t10-,13-,17+,18+,21+,27+/m0/s1
• InChIKey: QLUWFMMHCDFOCY-ZVRKWPGISA-N
• XLogP: 1.03
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	1.03
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 [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate?

The IUPAC name of [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate (CID 140958610) is [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate?

The canonical SMILES for [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate is C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](OC(=O)NC(C)(C)C)[C@H]21.

What is the InChIKey of [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate?

The InChIKey is QLUWFMMHCDFOCY-ZVRKWPGISA-N. The full InChI is InChI=1S/C27H33N3O9/c1-10-11-8-7-9-12(31)14(11)19(32)15-13(10)21(39-25(37)29-26(2,3)4)17-18(30(5)6)20(33)16(24(28)36)23(35)27(17,38)22(15)34/h7-10,13,17-18,21,31-32,35,38H,1-6H3,(H2,28,36)(H,29,37)/t10-,13-,17+,18+,21+,27+/m0/s1.

What are the key properties of [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate?

[(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate has a molecular weight of 543.57 g/mol, XLogP of 1.03, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate is sourced from PubChem (CID 140958610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).