(4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

C23H27N3O12S — CID 54727779

IUPAC(4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
SMILESCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.O=S(=O)(O)O
InChIInChI=1S/C23H25N3O8.H2O4S/c1-8(27)25-12-5-4-9-6-10-7-11-16(26(2)3)19(30)15(22(24)33)21(32)23(11,34)20(31)14(10)18(29)13(9)17(12)28;1-5(2,3)4/h4-5,10-11,16,28-29,32,34H,6-7H2,1-3H3,(H2,24,33)(H,25,27);(H2,1,2,3,4)/t10?,11?,16-,23-;/m0./s1
InChIKeyJOUPCQJFIKBWIJ-ZXZJPVAGSA-N
MW569.55 g/mol
LogP-0.73
Rot. Bonds3

About (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

(4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 54727779) has the molecular formula C23H27N3O12S and a molecular weight of 569.55 g/mol. Its IUPAC name is (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

Compound Name(4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
PubChem CID54727779
Molecular FormulaC23H27N3O12S
Molecular Weight569.55 g/mol
Exact Mass569.13
IUPAC Name(4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
SMILESCC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.O=S(=O)(O)O
InChIInChI=1S/C23H25N3O8.H2O4S/c1-8(27)25-12-5-4-9-6-10-7-11-16(26(2)3)19(30)15(22(24)33)21(32)23(11,34)20(31)14(10)18(29)13(9)17(12)28;1-5(2,3)4/h4-5,10-11,16,28-29,32,34H,6-7H2,1-3H3,(H2,24,33)(H,25,27);(H2,1,2,3,4)/t10?,11?,16-,23-;/m0./s1
InChIKeyJOUPCQJFIKBWIJ-ZXZJPVAGSA-N
XLogP-0.73
TPSA265.09 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 5-0.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The IUPAC name of (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 54727779) is (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.
What is the SMILES notation for (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The canonical SMILES for (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.O=S(=O)(O)O.
What is the InChIKey of (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
The InChIKey is JOUPCQJFIKBWIJ-ZXZJPVAGSA-N. The full InChI is InChI=1S/C23H25N3O8.H2O4S/c1-8(27)25-12-5-4-9-6-10-7-11-16(26(2)3)19(30)15(22(24)33)21(32)23(11,34)20(31)14(10)18(29)13(9)17(12)28;1-5(2,3)4/h4-5,10-11,16,28-29,32,34H,6-7H2,1-3H3,(H2,24,33)(H,25,27);(H2,1,2,3,4)/t10?,11?,16-,23-;/m0./s1.
What are the key properties of (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?
(4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 569.55 g/mol, XLogP of -0.73, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 54727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).