(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

C22H26N2O8 — CID 175153846

IUPAC(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2cccc(O)c2C(=O)C2[C@@H]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@H]1C2(O)O
InChIInChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)18(27)14-10(7)17(26)12-15(22(14,31)32)19(28)13(21(23)30)20(29)16(12)24(2)3/h4-7,10,12,14-17,25-26,28,31-32H,1-3H3,(H2,23,30)/t7-,10-,12-,14?,15-,16+,17+/m1/s1
InChIKeyONRGRHMFXKHVBM-DXAPBXQQSA-N
MW446.46 g/mol
LogP-0.98
Rot. Bonds2

About (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 175153846) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
PubChem CID175153846
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2cccc(O)c2C(=O)C2[C@@H]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@H]1C2(O)O
InChIInChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)18(27)14-10(7)17(26)12-15(22(14,31)32)19(28)13(21(23)30)20(29)16(12)24(2)3/h4-7,10,12,14-17,25-26,28,31-32H,1-3H3,(H2,23,30)/t7-,10-,12-,14?,15-,16+,17+/m1/s1
InChIKeyONRGRHMFXKHVBM-DXAPBXQQSA-N
XLogP-0.98
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
CID 54682081
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
CID 54686995
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 97289895
(4R,4aR,5R,5aS,6S,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 124771171
4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 163331245
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
(4S,12aR)-4-[ethyl(methyl)amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90005278

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide (CID 175153846) is (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2cccc(O)c2C(=O)C2[C@@H]1[C@H](O)[C@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@H]1C2(O)O.
What is the InChIKey of (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
The InChIKey is ONRGRHMFXKHVBM-DXAPBXQQSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-7-8-5-4-6-9(25)11(8)18(27)14-10(7)17(26)12-15(22(14,31)32)19(28)13(21(23)30)20(29)16(12)24(2)3/h4-7,10,12,14-17,25-26,28,31-32H,1-3H3,(H2,23,30)/t7-,10-,12-,14?,15-,16+,17+/m1/s1.
What are the key properties of (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 446.46 g/mol, XLogP of -0.98, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 175153846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).