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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate

C29H37N5O14 — CID 126575062

IUPAC2-[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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCCC(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-]
InChIInChI=1S/C29H37N5O14/c1-5-16(32(9-11-47-33(43)44)10-12-48-34(45)46)30-28(41)20-25(38)22(31(3)4)21-24(37)17-13(2)14-7-6-8-15(35)18(14)23(36)19(17)26(39)29(21,42)27(20)40/h6-8,13,16-17,21-22,24,35-37,40,42H,5,9-12H2,1-4H3,(H,30,41)/t13-,16?,17+,21+,22-,24-,29-/m0/s1
InChIKeyFEXVNQDTEJDAPS-IDLABVKNSA-N
MW679.64 g/mol
LogP-0.42
Rot. Bonds13

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]propyl-(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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 126575062) has the molecular formula C29H37N5O14 and a molecular weight of 679.64 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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
PubChem CID126575062
Molecular FormulaC29H37N5O14
Molecular Weight679.64 g/mol
Exact Mass679.23
IUPAC Name2-[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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCCC(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-]
InChIInChI=1S/C29H37N5O14/c1-5-16(32(9-11-47-33(43)44)10-12-48-34(45)46)30-28(41)20-25(38)22(31(3)4)21-24(37)17-13(2)14-7-6-8-15(35)18(14)23(36)19(17)26(39)29(21,42)27(20)40/h6-8,13,16-17,21-22,24,35-37,40,42H,5,9-12H2,1-4H3,(H,30,41)/t13-,16?,17+,21+,22-,24-,29-/m0/s1
InChIKeyFEXVNQDTEJDAPS-IDLABVKNSA-N
XLogP-0.42
TPSA275.61 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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'}

Analyze 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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate with MolForge

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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]propyl-(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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate (CID 126575062) 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]propyl-(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]propyl-(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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate is CCC(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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate?
The InChIKey is FEXVNQDTEJDAPS-IDLABVKNSA-N. The full InChI is InChI=1S/C29H37N5O14/c1-5-16(32(9-11-47-33(43)44)10-12-48-34(45)46)30-28(41)20-25(38)22(31(3)4)21-24(37)17-13(2)14-7-6-8-15(35)18(14)23(36)19(17)26(39)29(21,42)27(20)40/h6-8,13,16-17,21-22,24,35-37,40,42H,5,9-12H2,1-4H3,(H,30,41)/t13-,16?,17+,21+,22-,24-,29-/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]propyl-(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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 679.64 g/mol, XLogP of -0.42, 13 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]propyl-(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 126575062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).