(4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide

C19H15NO9 — CID 91820098

IUPAC(4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@]2(O)CC1=O
InChIInChI=1S/C19H15NO9/c20-17(27)13-10(23)5-18(28)4-7-1-6-2-8(21)3-9(22)11(6)14(24)12(7)15(25)19(18,29)16(13)26/h1-3,21-22,24,26,28-29H,4-5H2,(H2,20,27)/t18-,19+/m1/s1
InChIKeyXZMHEWSQIGGCKG-MOPGFXCFSA-N
MW401.33 g/mol
LogP-0.57
Rot. Bonds1

About (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide

(4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide (PubChem CID 91820098) has the molecular formula C19H15NO9 and a molecular weight of 401.33 g/mol. Its IUPAC name is (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
PubChem CID91820098
Molecular FormulaC19H15NO9
Molecular Weight401.33 g/mol
Exact Mass401.07
IUPAC Name(4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@]2(O)CC1=O
InChIInChI=1S/C19H15NO9/c20-17(27)13-10(23)5-18(28)4-7-1-6-2-8(21)3-9(22)11(6)14(24)12(7)15(25)19(18,29)16(13)26/h1-3,21-22,24,26,28-29H,4-5H2,(H2,20,27)/t18-,19+/m1/s1
InChIKeyXZMHEWSQIGGCKG-MOPGFXCFSA-N
XLogP-0.57
TPSA198.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
The IUPAC name of (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide (CID 91820098) is (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@]2(O)CC1=O.
What is the InChIKey of (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
The InChIKey is XZMHEWSQIGGCKG-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H15NO9/c20-17(27)13-10(23)5-18(28)4-7-1-6-2-8(21)3-9(22)11(6)14(24)12(7)15(25)19(18,29)16(13)26/h1-3,21-22,24,26,28-29H,4-5H2,(H2,20,27)/t18-,19+/m1/s1.
What are the key properties of (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide?
(4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide has a molecular weight of 401.33 g/mol, XLogP of -0.57, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aR)-1,4a,8,10,11,12a-hexahydroxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide is sourced from PubChem (CID 91820098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).