(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H27N3O9 — CID 54708369

IUPAC(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=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)C1[C@H]2C
InChIInChI=1S/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29-31,34,36H,1-4H3,(H2,25,35)(H,26,28)/t7-,11?,15?,16-,19?,24-/m0/s1
InChIKeyKIPFLTASEMHXHP-PKQCJRANSA-N
MW501.49 g/mol
LogP-0.55
Rot. Bonds3

About (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54708369) has the molecular formula C24H27N3O9 and a molecular weight of 501.49 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54708369
Molecular FormulaC24H27N3O9
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Name(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=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)C1[C@H]2C
InChIInChI=1S/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29-31,34,36H,1-4H3,(H2,25,35)(H,26,28)/t7-,11?,15?,16-,19?,24-/m0/s1
InChIKeyKIPFLTASEMHXHP-PKQCJRANSA-N
XLogP-0.55
TPSA210.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 5-0.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54708369) is (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide 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)C3C(O)C1[C@H]2C.
What is the InChIKey of (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KIPFLTASEMHXHP-PKQCJRANSA-N. The full InChI is InChI=1S/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,15-16,19,29-31,34,36H,1-4H3,(H2,25,35)(H,26,28)/t7-,11?,15?,16-,19?,24-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 501.49 g/mol, XLogP of -0.55, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-9-acetamido-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54708369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).