(4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C21H22Cl2N2O8 — CID 76973489

About (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

(4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 76973489) has the molecular formula C21H22Cl2N2O8 and a molecular weight of 509.34 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 76973489
• Molecular Formula: C21H22Cl2N2O8
• Molecular Weight: 509.34 g/mol
• Exact Mass: 508.12
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• SMILES: Cl.[2H][13C]([2H])([2H])N([C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12)[13C]([2H])([2H])[2H]
• InChI: InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1/i1+1D3,2+1D3
• InChIKey: OAPVUSSHCBRCOL-FIAIYACXSA-N
• XLogP: 0.53
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 76973489) is (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The canonical SMILES for (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is Cl.[2H][13C]([2H])([2H])N([C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12)[13C]([2H])([2H])[2H].

What is the InChIKey of (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The InChIKey is OAPVUSSHCBRCOL-FIAIYACXSA-N. The full InChI is InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1/i1+1D3,2+1D3;.

What are the key properties of (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

(4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 509.34 g/mol, XLogP of 0.53, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,6S,12aR)-4-[bis(trideuterio(113C)methyl)amino]-7-chloro-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 76973489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).