(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide

C23H22N2O9 — CID 91263289

IUPAC(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCCC(=O)C[C@H]1c2c(c(O)c3c(O)c(N)ccc3c2O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C23H22N2O9/c1-2-7(26)5-9-10-6-12(27)15(22(25)33)20(31)23(10,34)21(32)16-13(9)17(28)8-3-4-11(24)18(29)14(8)19(16)30/h3-4,9-10,15,28-30,34H,2,5-6,24H2,1H3,(H2,25,33)/t9-,10-,15?,23-/m1/s1
InChIKeyNXRQCCJZWMFWTO-KRSDPXJOSA-N
MW470.43 g/mol
LogP0.18
Rot. Bonds4

About (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide

(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 91263289) has the molecular formula C23H22N2O9 and a molecular weight of 470.43 g/mol. Its IUPAC name is (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID91263289
Molecular FormulaC23H22N2O9
Molecular Weight470.43 g/mol
Exact Mass470.13
IUPAC Name(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCCC(=O)C[C@H]1c2c(c(O)c3c(O)c(N)ccc3c2O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C23H22N2O9/c1-2-7(26)5-9-10-6-12(27)15(22(25)33)20(31)23(10,34)21(32)16-13(9)17(28)8-3-4-11(24)18(29)14(8)19(16)30/h3-4,9-10,15,28-30,34H,2,5-6,24H2,1H3,(H2,25,33)/t9-,10-,15?,23-/m1/s1
InChIKeyNXRQCCJZWMFWTO-KRSDPXJOSA-N
XLogP0.18
TPSA218.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate
CID 91103384
(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
(4aS,12aR)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 90746263
(4aS,12aR)-9-(aminomethyl)-7-chloro-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91254674
(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 91343594
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-(5-methylhexyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 91461798
(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91128652
(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91016813
(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10310854
(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123471713
(4aS,5R,5aR,12aR)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91136567

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 91263289) is (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide is CCC(=O)C[C@H]1c2c(c(O)c3c(O)c(N)ccc3c2O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@H]12.
What is the InChIKey of (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is NXRQCCJZWMFWTO-KRSDPXJOSA-N. The full InChI is InChI=1S/C23H22N2O9/c1-2-7(26)5-9-10-6-12(27)15(22(25)33)20(31)23(10,34)21(32)16-13(9)17(28)8-3-4-11(24)18(29)14(8)19(16)30/h3-4,9-10,15,28-30,34H,2,5-6,24H2,1H3,(H2,25,33)/t9-,10-,15?,23-/m1/s1.
What are the key properties of (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 470.43 g/mol, XLogP of 0.18, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,12aR)-9-amino-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-5-(2-oxobutyl)-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91263289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).