N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide

C37H53N3O8 — CID 163506692

About N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide

N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide (PubChem CID 163506692) has the molecular formula C37H53N3O8 and a molecular weight of 667.84 g/mol. Its IUPAC name is N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide
• PubChem CID: 163506692
• Molecular Formula: C37H53N3O8
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.38
• IUPAC Name: N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide
• SMILES: C=C(N)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)CCCCCCCCCCCCC)c4O)[C@H](C)C3C(O)C2[C@H](N(C)C)C1=O
• InChI: InChI=1S/C37H53N3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(41)39-23-19-18-22-20(2)25-28(32(43)27(22)31(23)42)36(47)37(48)29(33(25)44)30(40(4)5)34(45)26(21(3)38)35(37)46/h18-20,25,29-30,33,42-44,46,48H,3,6-17,38H2,1-2,4-5H3,(H,39,41)/t20-,25?,29?,30-,33?,37+/m0/s1
• InChIKey: KJRIHSPLBZXSPG-KGCLYFLBSA-N
• XLogP: 5.12
• TPSA: 193.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide?

The IUPAC name of N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide (CID 163506692) is N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide.

What is the SMILES notation for N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide?

The canonical SMILES for N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide is C=C(N)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)CCCCCCCCCCCCC)c4O)[C@H](C)C3C(O)C2[C@H](N(C)C)C1=O.

What is the InChIKey of N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide?

The InChIKey is KJRIHSPLBZXSPG-KGCLYFLBSA-N. The full InChI is InChI=1S/C37H53N3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(41)39-23-19-18-22-20(2)25-28(32(43)27(22)31(23)42)36(47)37(48)29(33(25)44)30(40(4)5)34(45)26(21(3)38)35(37)46/h18-20,25,29-30,33,42-44,46,48H,3,6-17,38H2,1-2,4-5H3,(H,39,41)/t20-,25?,29?,30-,33?,37+/m0/s1.

What are the key properties of N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide?

N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide has a molecular weight of 667.84 g/mol, XLogP of 5.12, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,7S,10aR)-9-(1-aminoethenyl)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]tetradecanamide is sourced from PubChem (CID 163506692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).