(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H28N2O7 — CID 91570697

IUPAC(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C=C5CCC5)c4CC3CC12
InChIInChI=1S/C26H28N2O7/c1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-8,13,15,17,19-20,29,35H,3-5,9-10H2,1-2H3,(H2,27,34)/t13?,15?,17?,19?,20-,26-/m0/s1
InChIKeyZGIZHBBVKFSVMH-AHJIEDKESA-N
MW480.52 g/mol
LogP0.43
Rot. Bonds3

About (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91570697) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91570697
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C=C5CCC5)c4CC3CC12
InChIInChI=1S/C26H28N2O7/c1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-8,13,15,17,19-20,29,35H,3-5,9-10H2,1-2H3,(H2,27,34)/t13?,15?,17?,19?,20-,26-/m0/s1
InChIKeyZGIZHBBVKFSVMH-AHJIEDKESA-N
XLogP0.43
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-3-methylbut-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986015
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91036071
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91185402
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90735050
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91076264
(4aR,5aS,12aR)-4-(dimethylamino)-7-(dimethylaminomethylideneamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123207715
(4S,4aS,5aR,12aS)-7-(2,3-dihydro-1H-inden-5-yl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91003441
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91570697) is (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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(C=C5CCC5)c4CC3CC12.
What is the InChIKey of (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZGIZHBBVKFSVMH-AHJIEDKESA-N. The full InChI is InChI=1S/C26H28N2O7/c1-28(2)20-15-10-13-9-14-12(8-11-4-3-5-11)6-7-16(29)18(14)21(30)17(13)23(32)26(15,35)24(33)19(22(20)31)25(27)34/h6-8,13,15,17,19-20,29,35H,3-5,9-10H2,1-2H3,(H2,27,34)/t13?,15?,17?,19?,20-,26-/m0/s1.
What are the key properties of (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91570697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).