2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid

C28H37N3O14S — CID 54691824

About 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid

2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid (PubChem CID 54691824) has the molecular formula C28H37N3O14S and a molecular weight of 671.68 g/mol. Its IUPAC name is 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid
• PubChem CID: 54691824
• Molecular Formula: C28H37N3O14S
• Molecular Weight: 671.68 g/mol
• Exact Mass: 671.20
• IUPAC Name: 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid
• SMILES: CC(O)C(NCNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]2[C@H](N(C)C)C1=O)C(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C27H33N3O11.CH4O3S/c1-10(31)18(25(38)39)28-9-29-24(37)17-21(34)19(30(3)4)13-8-12-16(22(35)27(13,41)23(17)36)20(33)15-11(26(12,2)40)6-5-7-14(15)32;1-5(2,3)4/h5-7,10,12-13,18-19,28,31-33,36,40-41H,8-9H2,1-4H3,(H,29,37)(H,38,39);1H3,(H,2,3,4)/t10?,12-,13-,18?,19-,26+,27-;/m0./s1
• InChIKey: MDKGFFIPOBBXLN-TUOSXTEXSA-N
• XLogP: -1.86
• TPSA: 291.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.68
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid?

The IUPAC name of 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid (CID 54691824) is 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid.

What is the SMILES notation for 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid?

The canonical SMILES for 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid is CC(O)C(NCNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]2[C@H](N(C)C)C1=O)C(=O)O.CS(=O)(=O)O.

What is the InChIKey of 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid?

The InChIKey is MDKGFFIPOBBXLN-TUOSXTEXSA-N. The full InChI is InChI=1S/C27H33N3O11.CH4O3S/c1-10(31)18(25(38)39)28-9-29-24(37)17-21(34)19(30(3)4)13-8-12-16(22(35)27(13,41)23(17)36)20(33)15-11(26(12,2)40)6-5-7-14(15)32;1-5(2,3)4/h5-7,10,12-13,18-19,28,31-33,36,40-41H,8-9H2,1-4H3,(H,29,37)(H,38,39);1H3,(H,2,3,4)/t10?,12-,13-,18?,19-,26+,27-;/m0./s1.

What are the key properties of 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid?

2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid has a molecular weight of 671.68 g/mol, XLogP of -1.86, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid is sourced from PubChem (CID 54691824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).