(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C32H37N3O8 — CID 90896800

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)C(C)(C)C)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C32H37N3O8/c1-31(2,3)30(42)34-16-8-6-14(7-9-16)17-10-11-20(36)22-18(17)12-15-13-19-24(35(4)5)26(38)23(29(33)41)28(40)32(19,43)27(39)21(15)25(22)37/h6-11,15,19,21,23-24,26,36,38,43H,12-13H2,1-5H3,(H2,33,41)(H,34,42)/t15-,19-,21?,23?,24-,26?,32-/m1/s1
InChIKeyDHGAFAKLIBLACM-XBKTWORESA-N
MW591.66 g/mol
LogP1.31
Rot. Bonds4

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90896800) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90896800
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)C(C)(C)C)cc5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C32H37N3O8/c1-31(2,3)30(42)34-16-8-6-14(7-9-16)17-10-11-20(36)22-18(17)12-15-13-19-24(35(4)5)26(38)23(29(33)41)28(40)32(19,43)27(39)21(15)25(22)37/h6-11,15,19,21,23-24,26,36,38,43H,12-13H2,1-5H3,(H2,33,41)(H,34,42)/t15-,19-,21?,23?,24-,26?,32-/m1/s1
InChIKeyDHGAFAKLIBLACM-XBKTWORESA-N
XLogP1.31
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(pent-4-enoylamino)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91012623
4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123330455
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91035224
methyl 3-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a,9-trihydroxy-5,6,7-trioxo-5a,8,9,10,10a,11,11a,12-octahydrotetracen-1-yl]-5-aminobenzoate
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CID 90911023
(4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91202409
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(1-methoxyprop-1-en-2-yl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
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CID 90857461
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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prop-2-enyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
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[2-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl] acetate
CID 90952686
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91479961

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90896800) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(NC(=O)C(C)(C)C)cc5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is DHGAFAKLIBLACM-XBKTWORESA-N. The full InChI is InChI=1S/C32H37N3O8/c1-31(2,3)30(42)34-16-8-6-14(7-9-16)17-10-11-20(36)22-18(17)12-15-13-19-24(35(4)5)26(38)23(29(33)41)28(40)32(19,43)27(39)21(15)25(22)37/h6-11,15,19,21,23-24,26,36,38,43H,12-13H2,1-5H3,(H2,33,41)(H,34,42)/t15-,19-,21?,23?,24-,26?,32-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 1.31, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90896800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).