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

C36H45N3O10 — CID 91416261

IUPACethyl 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
SMILESCCOC(=O)C(NCc1ccc(OC)c(-c2ccc(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)c1)C(C)C
InChIInChI=1S/C36H45N3O10/c1-7-49-35(46)28(16(2)3)38-15-17-8-11-24(48-6)20(12-17)19-9-10-23(40)26-21(19)13-18-14-22-29(39(4)5)31(42)27(34(37)45)33(44)36(22,47)32(43)25(18)30(26)41/h8-12,16,18,22,25,27-29,31,38,40,42,47H,7,13-15H2,1-6H3,(H2,37,45)/t18-,22-,25?,27?,28?,29-,31?,36-/m1/s1
InChIKeyFIBOWRBKKXOIMQ-JXHXTOQZSA-N
MW679.77 g/mol
LogP1.01
Rot. Bonds10

About 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

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 (PubChem CID 91416261) has the molecular formula C36H45N3O10 and a molecular weight of 679.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID91416261
Molecular FormulaC36H45N3O10
Molecular Weight679.77 g/mol
Exact Mass679.31
IUPAC Nameethyl 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
SMILESCCOC(=O)C(NCc1ccc(OC)c(-c2ccc(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)c1)C(C)C
InChIInChI=1S/C36H45N3O10/c1-7-49-35(46)28(16(2)3)38-15-17-8-11-24(48-6)20(12-17)19-9-10-23(40)26-21(19)13-18-14-22-29(39(4)5)31(42)27(34(37)45)33(44)36(22,47)32(43)25(18)30(26)41/h8-12,16,18,22,25,27-29,31,38,40,42,47H,7,13-15H2,1-6H3,(H2,37,45)/t18-,22-,25?,27?,28?,29-,31?,36-/m1/s1
InChIKeyFIBOWRBKKXOIMQ-JXHXTOQZSA-N
XLogP1.01
TPSA205.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90857461
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91578853
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325180
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529871
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85338203
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)-3,10,12a-trihydroxy-7-[2-(4-methoxyphenyl)ethyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91252001
(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91104737
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90894220
4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123622887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(NCc1ccc(OC)c(-c2ccc(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)c1)C(C)C.
What is the InChIKey of 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?
The InChIKey is FIBOWRBKKXOIMQ-JXHXTOQZSA-N. The full InChI is InChI=1S/C36H45N3O10/c1-7-49-35(46)28(16(2)3)38-15-17-8-11-24(48-6)20(12-17)19-9-10-23(40)26-21(19)13-18-14-22-29(39(4)5)31(42)27(34(37)45)33(44)36(22,47)32(43)25(18)30(26)41/h8-12,16,18,22,25,27-29,31,38,40,42,47H,7,13-15H2,1-6H3,(H2,37,45)/t18-,22-,25?,27?,28?,29-,31?,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 679.77 g/mol, XLogP of 1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91416261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).