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

C26H32N2O8S — CID 54721385

IUPAC(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)CSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C26H32N2O8S/c1-10(2)8-37-9-12-11-6-5-7-13(29)14(11)20(30)16-15(12)21(31)18-19(28(3)4)22(32)17(25(27)35)24(34)26(18,36)23(16)33/h5-7,10,12,15,18-19,21,29-31,34,36H,8-9H2,1-4H3,(H2,27,35)/t12-,15?,18?,19-,21?,26-/m0/s1
InChIKeyMNUDJAJDAHBATO-JLULKMJMSA-N
MW532.62 g/mol
LogP0.87
Rot. Bonds6

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

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54721385) has the molecular formula C26H32N2O8S and a molecular weight of 532.62 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54721385
Molecular FormulaC26H32N2O8S
Molecular Weight532.62 g/mol
Exact Mass532.19
IUPAC Name(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)CSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C26H32N2O8S/c1-10(2)8-37-9-12-11-6-5-7-13(29)14(11)20(30)16-15(12)21(31)18-19(28(3)4)22(32)17(25(27)35)24(34)26(18,36)23(16)33/h5-7,10,12,15,18-19,21,29-31,34,36H,8-9H2,1-4H3,(H2,27,35)/t12-,15?,18?,19-,21?,26-/m0/s1
InChIKeyMNUDJAJDAHBATO-JLULKMJMSA-N
XLogP0.87
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691814
(4S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146028192
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287
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
(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-6-(2,3-dihydroxypropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741287
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-[(3-methylphenyl)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504996
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
methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate
CID 59331795
(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride
CID 78759334
(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,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54721385) is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)CSC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MNUDJAJDAHBATO-JLULKMJMSA-N. The full InChI is InChI=1S/C26H32N2O8S/c1-10(2)8-37-9-12-11-6-5-7-13(29)14(11)20(30)16-15(12)21(31)18-19(28(3)4)22(32)17(25(27)35)24(34)26(18,36)23(16)33/h5-7,10,12,15,18-19,21,29-31,34,36H,8-9H2,1-4H3,(H2,27,35)/t12-,15?,18?,19-,21?,26-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 0.87, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(2-methylpropylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54721385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).