(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C24H25NO7 — CID 58647569

IUPAC(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCc1c2c(c(O)c3c(O)c(C(C)(C)C)ccc13)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)C[C@@H]1C2
InChIInChI=1S/C24H25NO7/c1-9-11-5-6-13(23(2,3)4)18(27)15(11)19(28)16-12(9)7-10-8-14(26)17(22(25)31)21(30)24(10,32)20(16)29/h5-6,10,27-28,30,32H,7-8H2,1-4H3,(H2,25,31)/t10-,24-/m0/s1
InChIKeyRHQMOWDPLDFXMG-JUZXBQNTSA-N
MW439.46 g/mol
LogP2.21
Rot. Bonds1

About (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 58647569) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID58647569
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCc1c2c(c(O)c3c(O)c(C(C)(C)C)ccc13)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)C[C@@H]1C2
InChIInChI=1S/C24H25NO7/c1-9-11-5-6-13(23(2,3)4)18(27)15(11)19(28)16-12(9)7-10-8-14(26)17(22(25)31)21(30)24(10,32)20(16)29/h5-6,10,27-28,30,32H,7-8H2,1-4H3,(H2,25,31)/t10-,24-/m0/s1
InChIKeyRHQMOWDPLDFXMG-JUZXBQNTSA-N
XLogP2.21
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 54725931
(4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58648230
(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229308
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
7-cyclopentyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229739
3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione
CID 123648967
N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
CID 58647735
(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 143580526
(4aS,5aR,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647786
(4aS,5aR,12aR)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
(4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54740270

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 58647569) is (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is Cc1c2c(c(O)c3c(O)c(C(C)(C)C)ccc13)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)C[C@@H]1C2.
What is the InChIKey of (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is RHQMOWDPLDFXMG-JUZXBQNTSA-N. The full InChI is InChI=1S/C24H25NO7/c1-9-11-5-6-13(23(2,3)4)18(27)15(11)19(28)16-12(9)7-10-8-14(26)17(22(25)31)21(30)24(10,32)20(16)29/h5-6,10,27-28,30,32H,7-8H2,1-4H3,(H2,25,31)/t10-,24-/m0/s1.
What are the key properties of (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 2.21, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).