(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C21H19N3O9 — CID 162648216

IUPAC(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@H](N)[C@@H]1C3
InChIInChI=1S/C21H19N3O9/c1-5-3-9(24(32)33)10-6(2)7-4-8-14(22)17(27)13(20(23)30)19(29)21(8,31)18(28)11(7)16(26)12(10)15(5)25/h3,8,14,25-26,29,31H,4,22H2,1-2H3,(H2,23,30)/t8-,14+,21-/m0/s1
InChIKeyUTVXNOGTXJOUJQ-QMBBEVIGSA-N
MW457.40 g/mol
LogP0.07
Rot. Bonds2

About (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 162648216) has the molecular formula C21H19N3O9 and a molecular weight of 457.40 g/mol. Its IUPAC name is (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID162648216
Molecular FormulaC21H19N3O9
Molecular Weight457.40 g/mol
Exact Mass457.11
IUPAC Name(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCc1cc([N+](=O)[O-])c2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@H](N)[C@@H]1C3
InChIInChI=1S/C21H19N3O9/c1-5-3-9(24(32)33)10-6(2)7-4-8-14(22)17(27)13(20(23)30)19(29)21(8,31)18(28)11(7)16(26)12(10)15(5)25/h3,8,14,25-26,29,31H,4,22H2,1-2H3,(H2,23,30)/t8-,14+,21-/m0/s1
InChIKeyUTVXNOGTXJOUJQ-QMBBEVIGSA-N
XLogP0.07
TPSA227.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 162648216) is (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is Cc1cc([N+](=O)[O-])c2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@H](N)[C@@H]1C3.
What is the InChIKey of (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is UTVXNOGTXJOUJQ-QMBBEVIGSA-N. The full InChI is InChI=1S/C21H19N3O9/c1-5-3-9(24(32)33)10-6(2)7-4-8-14(22)17(27)13(20(23)30)19(29)21(8,31)18(28)11(7)16(26)12(10)15(5)25/h3,8,14,25-26,29,31H,4,22H2,1-2H3,(H2,23,30)/t8-,14+,21-/m0/s1.
What are the key properties of (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 457.40 g/mol, XLogP of 0.07, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 162648216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).