2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate

C28H35N5O14 — CID 126574834

About 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate

2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 126574834) has the molecular formula C28H35N5O14 and a molecular weight of 665.61 g/mol. Its IUPAC name is 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate
• PubChem CID: 126574834
• Molecular Formula: C28H35N5O14
• Molecular Weight: 665.61 g/mol
• Exact Mass: 665.22
• IUPAC Name: 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate
• SMILES: CC(NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O)N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
• InChI: InChI=1S/C28H35N5O14/c1-12-14-6-5-7-15(34)17(14)22(35)18-16(12)23(36)20-21(30(3)4)24(37)19(26(39)28(20,41)25(18)38)27(40)29-13(2)31(8-10-46-32(42)43)9-11-47-33(44)45/h5-7,12-13,16,20-21,23,34-36,39,41H,8-11H2,1-4H3,(H,29,40)/t12-,13?,16+,20+,21-,23-,28-/m0/s1
• InChIKey: ZWCCLUPEESGWLF-YIIIQZMDSA-N
• XLogP: -0.81
• TPSA: 275.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.61
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate?

The IUPAC name of 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate (CID 126574834) is 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate.

What is the SMILES notation for 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate?

The canonical SMILES for 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate is CC(NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O)N(CCO[N+](=O)[O-])CCO[N+](=O)[O-].

What is the InChIKey of 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate?

The InChIKey is ZWCCLUPEESGWLF-YIIIQZMDSA-N. The full InChI is InChI=1S/C28H35N5O14/c1-12-14-6-5-7-15(34)17(14)22(35)18-16(12)23(36)20-21(30(3)4)24(37)19(26(39)28(20,41)25(18)38)27(40)29-13(2)31(8-10-46-32(42)43)9-11-47-33(44)45/h5-7,12-13,16,20-21,23,34-36,39,41H,8-11H2,1-4H3,(H,29,40)/t12-,13?,16+,20+,21-,23-,28-/m0/s1.

What are the key properties of 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate?

2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 665.61 g/mol, XLogP of -0.81, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]ethyl-(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 126574834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).