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

C31H31N3O8 — CID 90911023

IUPAC(4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCC(=O)Nc1ccc(C#Cc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C31H31N3O8/c1-14(35)33-18-9-5-15(6-10-18)4-7-16-8-11-21(36)23-19(16)12-17-13-20-25(34(2)3)27(38)24(30(32)41)29(40)31(20,42)28(39)22(17)26(23)37/h5-6,8-11,17,20,22,24-25,27,36,38,42H,12-13H2,1-3H3,(H2,32,41)(H,33,35)/t17-,20-,22?,24?,25-,27?,31-/m1/s1
InChIKeyAQYKSKIDUPGGDT-MCORBTBSSA-N
MW573.60 g/mol
LogP0.02
Rot. Bonds3

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

(4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90911023) has the molecular formula C31H31N3O8 and a molecular weight of 573.60 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-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)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90911023
Molecular FormulaC31H31N3O8
Molecular Weight573.60 g/mol
Exact Mass573.21
IUPAC Name(4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCC(=O)Nc1ccc(C#Cc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1
InChIInChI=1S/C31H31N3O8/c1-14(35)33-18-9-5-15(6-10-18)4-7-16-8-11-21(36)23-19(16)12-17-13-20-25(34(2)3)27(38)24(30(32)41)29(40)31(20,42)28(39)22(17)26(23)37/h5-6,8-11,17,20,22,24-25,27,36,38,42H,12-13H2,1-3H3,(H2,32,41)(H,33,35)/t17-,20-,22?,24?,25-,27?,31-/m1/s1
InChIKeyAQYKSKIDUPGGDT-MCORBTBSSA-N
XLogP0.02
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-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)-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
(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
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
CID 91061361
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91018470
(4R,4aR,5aS,12aR)-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91510348
(4S,4aS,5aR,12aS)-7-[8-[(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]octa-1,7-diynyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91590262
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-methoxy-5-[(2-phenylethylamino)methyl]phenyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91166546
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91272321
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90756923
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
ethyl 2-[[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]-4-methoxyphenyl]methylamino]-3-methylbutanoate
CID 91416261
(4S,4aS,5aR,12aS)-7-(5-cyanopent-1-ynyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91474253

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-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)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90911023) is (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-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)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-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)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC(=O)Nc1ccc(C#Cc2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1.
What is the InChIKey of (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is AQYKSKIDUPGGDT-MCORBTBSSA-N. The full InChI is InChI=1S/C31H31N3O8/c1-14(35)33-18-9-5-15(6-10-18)4-7-16-8-11-21(36)23-19(16)12-17-13-20-25(34(2)3)27(38)24(30(32)41)29(40)31(20,42)28(39)22(17)26(23)37/h5-6,8-11,17,20,22,24-25,27,36,38,42H,12-13H2,1-3H3,(H2,32,41)(H,33,35)/t17-,20-,22?,24?,25-,27?,31-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 0.02, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90911023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).