[(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate

C25H29N3O10 — CID 67121753

About [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate

[(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate (PubChem CID 67121753) has the molecular formula C25H29N3O10 and a molecular weight of 531.52 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate
• PubChem CID: 67121753
• Molecular Formula: C25H29N3O10
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.19
• IUPAC Name: [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate
• SMILES: COC(=O)O[C@@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)ccc(N(C)C)c3C[C@H]21
• InChI: InChI=1S/C25H29N3O10/c1-27(2)11-6-7-12(29)13-9(11)8-10-14(18(13)30)21(32)25(36)16(20(10)38-24(35)37-5)17(28(3)4)19(31)15(22(25)33)23(26)34/h6-7,10,16-17,20,29-30,33,36H,8H2,1-5H3,(H2,26,34)/t10-,16-,17+,20+,25+/m1/s1
• InChIKey: HVQWWMOAENZEQZ-QVRQVIPZSA-N
• XLogP: -0.21
• TPSA: 200.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate?

The IUPAC name of [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate (CID 67121753) is [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate.

What is the SMILES notation for [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate?

The canonical SMILES for [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate is COC(=O)O[C@@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)ccc(N(C)C)c3C[C@H]21.

What is the InChIKey of [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate?

The InChIKey is HVQWWMOAENZEQZ-QVRQVIPZSA-N. The full InChI is InChI=1S/C25H29N3O10/c1-27(2)11-6-7-12(29)13-9(11)8-10-14(18(13)30)21(32)25(36)16(20(10)38-24(35)37-5)17(28(3)4)19(31)15(22(25)33)23(26)34/h6-7,10,16-17,20,29-30,33,36H,8H2,1-5H3,(H2,26,34)/t10-,16-,17+,20+,25+/m1/s1.

What are the key properties of [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate?

[(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate has a molecular weight of 531.52 g/mol, XLogP of -0.21, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aR,5S,5aR,12aR)-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] methyl carbonate is sourced from PubChem (CID 67121753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).