(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide

C38H43N5O12S — CID 174803264

IUPAC(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.NC(=O)S.NC(=O)[C@H](O)c1ccccc1.NC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O8.C8H9NO2.C7H7NO.CH3NOS/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;9-8(11)7(10)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;2-1(3)4/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-5,7,10H,(H2,9,11);1-5H,(H2,8,9);(H3,2,3,4)/t9-,10-,15-,21+,22-;7-;;/m01../s1
InChIKeyXEXUFIRKBOPRJK-CTIJRVIXSA-N
MW793.85 g/mol
LogP0.61
Rot. Bonds5

About (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide (PubChem CID 174803264) has the molecular formula C38H43N5O12S and a molecular weight of 793.85 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide
PubChem CID174803264
Molecular FormulaC38H43N5O12S
Molecular Weight793.85 g/mol
Exact Mass793.26
IUPAC Name(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.NC(=O)S.NC(=O)[C@H](O)c1ccccc1.NC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O8.C8H9NO2.C7H7NO.CH3NOS/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;9-8(11)7(10)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;2-1(3)4/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-5,7,10H,(H2,9,11);1-5H,(H2,8,9);(H3,2,3,4)/t9-,10-,15-,21+,22-;7-;;/m01../s1
InChIKeyXEXUFIRKBOPRJK-CTIJRVIXSA-N
XLogP0.61
TPSA331.12 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 50.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide with MolForge

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Related Compounds

(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581
(6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
CID 146156964
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;silicic acid;hydrochloride
CID 175306445
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methyl hydrogen sulfate
CID 88505913
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 171379108
(4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58857076
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 54692953
(4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 117066049

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide?
The IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide (CID 174803264) is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.NC(=O)S.NC(=O)[C@H](O)c1ccccc1.NC(=O)c1ccccc1.
What is the InChIKey of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide?
The InChIKey is XEXUFIRKBOPRJK-CTIJRVIXSA-N. The full InChI is InChI=1S/C22H24N2O8.C8H9NO2.C7H7NO.CH3NOS/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;9-8(11)7(10)6-4-2-1-3-5-6;8-7(9)6-4-2-1-3-5-6;2-1(3)4/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-5,7,10H,(H2,9,11);1-5H,(H2,8,9);(H3,2,3,4)/t9-,10-,15-,21+,22-;7-;;/m01../s1.
What are the key properties of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide?
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide has a molecular weight of 793.85 g/mol, XLogP of 0.61, 5 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;benzamide;carbamothioic S-acid;(2R)-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 174803264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).