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]heptanoic acid

C30H39N3O10 — CID 163870551

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]heptanoic 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]heptanoic acid (PubChem CID 163870551) has the molecular formula C30H39N3O10 and a molecular weight of 601.65 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]heptanoic 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]heptanoic acid
• PubChem CID: 163870551
• Molecular Formula: C30H39N3O10
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.26
• 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]heptanoic acid
• SMILES: CCCCCC(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
• InChI: InChI=1S/C30H39N3O10/c1-5-6-7-10-17(28(40)41)31-13-32-27(39)21-24(36)22(33(3)4)16-12-15-20(25(37)30(16,43)26(21)38)23(35)19-14(29(15,2)42)9-8-11-18(19)34/h8-9,11,15-17,22,31,34-35,38,42-43H,5-7,10,12-13H2,1-4H3,(H,32,39)(H,40,41)/t15-,16-,17?,22-,29+,30-/m0/s1
• InChIKey: FBZDSYCOAMOBHQ-DVAVLVRXSA-N
• XLogP: 0.84
• TPSA: 216.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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]heptanoic 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]heptanoic acid (CID 163870551) 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]heptanoic 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]heptanoic 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]heptanoic acid is CCCCCC(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.

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]heptanoic acid?

The InChIKey is FBZDSYCOAMOBHQ-DVAVLVRXSA-N. The full InChI is InChI=1S/C30H39N3O10/c1-5-6-7-10-17(28(40)41)31-13-32-27(39)21-24(36)22(33(3)4)16-12-15-20(25(37)30(16,43)26(21)38)23(35)19-14(29(15,2)42)9-8-11-18(19)34/h8-9,11,15-17,22,31,34-35,38,42-43H,5-7,10,12-13H2,1-4H3,(H,32,39)(H,40,41)/t15-,16-,17?,22-,29+,30-/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]heptanoic 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]heptanoic acid has a molecular weight of 601.65 g/mol, XLogP of 0.84, 10 rotatable bonds, 8 hydrogen bond donors, and 11 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]heptanoic acid is sourced from PubChem (CID 163870551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).