(1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide

C22H28N2O8 — CID 54730403

IUPAC(1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)[C@H](O)[C@@]2(O)C(O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H28N2O8/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/h4-6,9-10,15,18-19,25-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,18?,19-,21+,22-/m0/s1
InChIKeyAVYQBBPGKJDTCX-OVXGELPFSA-N
MW448.47 g/mol
LogP-0.79
Rot. Bonds2

About (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide

(1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide (PubChem CID 54730403) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide
PubChem CID54730403
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)[C@H](O)[C@@]2(O)C(O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H28N2O8/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/h4-6,9-10,15,18-19,25-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,18?,19-,21+,22-/m0/s1
InChIKeyAVYQBBPGKJDTCX-OVXGELPFSA-N
XLogP-0.79
TPSA187.94 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 5-0.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aS,6S,12aR)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,11-hexahydrotetracene-2-carboxamide
CID 142305171
(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,11aR,12R,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 95401043
(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)-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
(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 (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide?
The IUPAC name of (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide (CID 54730403) is (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)[C@H](O)[C@@]2(O)C(O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide?
The InChIKey is AVYQBBPGKJDTCX-OVXGELPFSA-N. The full InChI is InChI=1S/C22H28N2O8/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/h4-6,9-10,15,18-19,25-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,18?,19-,21+,22-/m0/s1.
What are the key properties of (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide?
(1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of -0.79, 2 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,3,6,10,11,12,12a-heptahydroxy-6-methyl-1,4,4a,5,5a,12-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54730403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).