(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

C25H30N2O8 — CID 91127519

IUPAC(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
SMILESCOC=C(C)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/C25H30N2O8/c1-10(9-35-4)12-5-6-15(28)17-13(12)7-11-8-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(11)20(17)29/h5-6,9,11,14,16,18-19,21,28,30,34H,7-8H2,1-4H3,(H2,26,33)/t11-,14-,16?,18?,19-,21?,25-/m1/s1
InChIKeyQXYPFOBQGJBXPO-GQZXUASJSA-N
MW486.52 g/mol
LogP-0.33
Rot. Bonds4

About (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

(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 (PubChem CID 91127519) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91127519
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name(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
SMILESCOC=C(C)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/C25H30N2O8/c1-10(9-35-4)12-5-6-15(28)17-13(12)7-11-8-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(11)20(17)29/h5-6,9,11,14,16,18-19,21,28,30,34H,7-8H2,1-4H3,(H2,26,33)/t11-,14-,16?,18?,19-,21?,25-/m1/s1
InChIKeyQXYPFOBQGJBXPO-GQZXUASJSA-N
XLogP-0.33
TPSA167.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91273705
(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
(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
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91428578
(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)-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)-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
(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-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90740022

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 91127519) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC=C(C)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-(1-methoxyprop-1-en-2-yl)-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is QXYPFOBQGJBXPO-GQZXUASJSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-10(9-35-4)12-5-6-15(28)17-13(12)7-11-8-14-19(27(2)3)21(30)18(24(26)33)23(32)25(14,34)22(31)16(11)20(17)29/h5-6,9,11,14,16,18-19,21,28,30,34H,7-8H2,1-4H3,(H2,26,33)/t11-,14-,16?,18?,19-,21?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.52 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91127519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).