(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide

C19H19NO6 — CID 70804528

IUPAC(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(O)=C3C(O)=C4C(=O)CCC=C4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C19H19NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h2,8-9,14,23-25H,1,3-6H2,(H2,20,26)/t8-,9-,14?/m0/s1
InChIKeyKDYOVPYMQSBFBL-SURUFBRLSA-N
MW357.36 g/mol
LogP1.83
Rot. Bonds1

About (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide

(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide (PubChem CID 70804528) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide
PubChem CID70804528
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(O)=C3C(O)=C4C(=O)CCC=C4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C19H19NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h2,8-9,14,23-25H,1,3-6H2,(H2,20,26)/t8-,9-,14?/m0/s1
InChIKeyKDYOVPYMQSBFBL-SURUFBRLSA-N
XLogP1.83
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70801795
2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide
CID 88947367
1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118083535
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide (CID 70804528) is (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide is NC(=O)C1=C(O)C2C(O)=C3C(O)=C4C(=O)CCC=C4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide?
The InChIKey is KDYOVPYMQSBFBL-SURUFBRLSA-N. The full InChI is InChI=1S/C19H19NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h2,8-9,14,23-25H,1,3-6H2,(H2,20,26)/t8-,9-,14?/m0/s1.
What are the key properties of (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide?
(4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide has a molecular weight of 357.36 g/mol, XLogP of 1.83, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-1,11,12-trihydroxy-3,10-dioxo-4,4a,5,5a,6,8,9,12a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 70804528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).