(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H34N6O9 — CID 57225230

IUPAC(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)n1cnnc1C
InChIInChI=1S/C29H34N6O9/c1-6-14(35-9-31-33-11(35)3)28(43)32-13-8-7-12-10(2)15-17(22(37)16(12)21(13)36)25(40)29(44)19(23(15)38)20(34(4)5)24(39)18(26(29)41)27(30)42/h7-10,14-15,17-20,23,36,38,44H,6H2,1-5H3,(H2,30,42)(H,32,43)/t10?,14?,15?,17?,18?,19?,20-,23?,29-/m0/s1
InChIKeyOIQFUZGGGHKLSG-UHZMVVNVSA-N
MW610.62 g/mol
LogP-1.11
Rot. Bonds6

About (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57225230) has the molecular formula C29H34N6O9 and a molecular weight of 610.62 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57225230
Molecular FormulaC29H34N6O9
Molecular Weight610.62 g/mol
Exact Mass610.24
IUPAC Name(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCC(C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)n1cnnc1C
InChIInChI=1S/C29H34N6O9/c1-6-14(35-9-31-33-11(35)3)28(43)32-13-8-7-12-10(2)15-17(22(37)16(12)21(13)36)25(40)29(44)19(23(15)38)20(34(4)5)24(39)18(26(29)41)27(30)42/h7-10,14-15,17-20,23,36,38,44H,6H2,1-5H3,(H2,30,42)(H,32,43)/t10?,14?,15?,17?,18?,19?,20-,23?,29-/m0/s1
InChIKeyOIQFUZGGGHKLSG-UHZMVVNVSA-N
XLogP-1.11
TPSA235.11 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57225230) is (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCC(C(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)n1cnnc1C.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is OIQFUZGGGHKLSG-UHZMVVNVSA-N. The full InChI is InChI=1S/C29H34N6O9/c1-6-14(35-9-31-33-11(35)3)28(43)32-13-8-7-12-10(2)15-17(22(37)16(12)21(13)36)25(40)29(44)19(23(15)38)20(34(4)5)24(39)18(26(29)41)27(30)42/h7-10,14-15,17-20,23,36,38,44H,6H2,1-5H3,(H2,30,42)(H,32,43)/t10?,14?,15?,17?,18?,19?,20-,23?,29-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 610.62 g/mol, XLogP of -1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[2-(3-methyl-1,2,4-triazol-4-yl)butanoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57225230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).