(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C20H19ClN2O7 — CID 10194864

IUPAC(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2c(N)c(Cl)cc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21
InChIInChI=1S/C20H19ClN2O7/c1-5-7-2-6-3-9(24)14(19(23)29)18(28)20(6,30)17(27)12(7)16(26)13-10(25)4-8(21)15(22)11(5)13/h4-7,12,14,25,30H,2-3,22H2,1H3,(H2,23,29)/t5-,6+,7-,12?,14?,20+/m1/s1
InChIKeyJQRLGACZQXJOTE-NZAVFTJPSA-N
MW434.83 g/mol
LogP0.12
Rot. Bonds1

About (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10194864) has the molecular formula C20H19ClN2O7 and a molecular weight of 434.83 g/mol. Its IUPAC name is (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10194864
Molecular FormulaC20H19ClN2O7
Molecular Weight434.83 g/mol
Exact Mass434.09
IUPAC Name(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2c(N)c(Cl)cc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21
InChIInChI=1S/C20H19ClN2O7/c1-5-7-2-6-3-9(24)14(19(23)29)18(28)20(6,30)17(27)12(7)16(26)13-10(25)4-8(21)15(22)11(5)13/h4-7,12,14,25,30H,2-3,22H2,1H3,(H2,23,29)/t5-,6+,7-,12?,14?,20+/m1/s1
InChIKeyJQRLGACZQXJOTE-NZAVFTJPSA-N
XLogP0.12
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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

(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10217681
(4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10322268
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123929339
(4aS,5aS,6R,12aS)-9-amino-8-chloro-6,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10128222
(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123683794
(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91550677
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91042140
(4aS,5aR,12aS)-7-[(Z)-2-chloro-2-phenylethenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91268587
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10194864) is (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2c(N)c(Cl)cc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21.
What is the InChIKey of (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is JQRLGACZQXJOTE-NZAVFTJPSA-N. The full InChI is InChI=1S/C20H19ClN2O7/c1-5-7-2-6-3-9(24)14(19(23)29)18(28)20(6,30)17(27)12(7)16(26)13-10(25)4-8(21)15(22)11(5)13/h4-7,12,14,25,30H,2-3,22H2,1H3,(H2,23,29)/t5-,6+,7-,12?,14?,20+/m1/s1.
What are the key properties of (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 434.83 g/mol, XLogP of 0.12, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10194864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).