(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

C37H41N3O8 — CID 91166546

IUPAC(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
SMILESCOc1ccc(CNCCc2ccccc2)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C37H41N3O8/c1-40(2)31-25-17-21-16-24-22(23-15-20(9-12-27(23)48-3)18-39-14-13-19-7-5-4-6-8-19)10-11-26(41)29(24)32(42)28(21)34(44)37(25,47)35(45)30(33(31)43)36(38)46/h4-12,15,21,25,28,30-31,33,39,41,43,47H,13-14,16-18H2,1-3H3,(H2,38,46)/t21-,25-,28?,30?,31-,33?,37-/m1/s1
InChIKeyNZHYWSZXMWPDMT-OMGXPIEMSA-N
MW655.75 g/mol
LogP1.67
Rot. Bonds9

About (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

(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 (PubChem CID 91166546) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91166546
Molecular FormulaC37H41N3O8
Molecular Weight655.75 g/mol
Exact Mass655.29
IUPAC Name(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
SMILESCOc1ccc(CNCCc2ccccc2)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C37H41N3O8/c1-40(2)31-25-17-21-16-24-22(23-15-20(9-12-27(23)48-3)18-39-14-13-19-7-5-4-6-8-19)10-11-26(41)29(24)32(42)28(21)34(44)37(25,47)35(45)30(33(31)43)36(38)46/h4-12,15,21,25,28,30-31,33,39,41,43,47H,13-14,16-18H2,1-3H3,(H2,38,46)/t21-,25-,28?,30?,31-,33?,37-/m1/s1
InChIKeyNZHYWSZXMWPDMT-OMGXPIEMSA-N
XLogP1.67
TPSA179.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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)-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)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123230299
(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
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
(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
(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
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91088660

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CNCCc2ccccc2)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (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?
The InChIKey is NZHYWSZXMWPDMT-OMGXPIEMSA-N. The full InChI is InChI=1S/C37H41N3O8/c1-40(2)31-25-17-21-16-24-22(23-15-20(9-12-27(23)48-3)18-39-14-13-19-7-5-4-6-8-19)10-11-26(41)29(24)32(42)28(21)34(44)37(25,47)35(45)30(33(31)43)36(38)46/h4-12,15,21,25,28,30-31,33,39,41,43,47H,13-14,16-18H2,1-3H3,(H2,38,46)/t21-,25-,28?,30?,31-,33?,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 655.75 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91166546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).