(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C23H27N3O8 — CID 56960237

IUPAC(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@@H]1O
InChIInChI=1S/C23H27N3O8/c1-25(2)10-5-6-11(27)12-8(10)7-9-13(18(12)29)20(31)23(34)15(17(9)28)16(26(3)4)19(30)14(21(23)32)22(24)33/h5-6,9,13-17,27-28,34H,7H2,1-4H3,(H2,24,33)/t9-,13?,14?,15-,16+,17-,23+/m1/s1
InChIKeyVVBRLUOSBUXFGD-PPUSMUDGSA-N
MW473.48 g/mol
LogP-2.10
Rot. Bonds3

About (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 56960237) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID56960237
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1ccc(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@@H]1O
InChIInChI=1S/C23H27N3O8/c1-25(2)10-5-6-11(27)12-8(10)7-9-13(18(12)29)20(31)23(34)15(17(9)28)16(26(3)4)19(30)14(21(23)32)22(24)33/h5-6,9,13-17,27-28,34H,7H2,1-4H3,(H2,24,33)/t9-,13?,14?,15-,16+,17-,23+/m1/s1
InChIKeyVVBRLUOSBUXFGD-PPUSMUDGSA-N
XLogP-2.10
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511362
(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,5S,5aR,12aS)-9-amino-4,5,7-tris(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56959081
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
CID 91367004
(4R,4aS,5R,5aS,6S,12aR)-7-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511859
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
(4R,4aR,5R,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 129009876
(4R,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-4-(2-hydroxyethylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123519659

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 56960237) is (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2[C@@H]1O.
What is the InChIKey of (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VVBRLUOSBUXFGD-PPUSMUDGSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-25(2)10-5-6-11(27)12-8(10)7-9-13(18(12)29)20(31)23(34)15(17(9)28)16(26(3)4)19(30)14(21(23)32)22(24)33/h5-6,9,13-17,27-28,34H,7H2,1-4H3,(H2,24,33)/t9-,13?,14?,15-,16+,17-,23+/m1/s1.
What are the key properties of (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 473.48 g/mol, XLogP of -2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 56960237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).