(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid

C22H17NO9 — CID 137143764

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
SMILESO=C(O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ncco5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C22H17NO9/c24-12-2-1-10(20-23-3-4-32-20)11-6-8-5-9-7-13(25)16(21(29)30)19(28)22(9,31)18(27)14(8)17(26)15(11)12/h1-4,8-9,24,26,28,31H,5-7H2,(H,29,30)/t8-,9+,22+/m1/s1
InChIKeyNRPAINOMERLOLB-PCVAMMEBSA-N
MW439.38 g/mol
LogP1.68
Rot. Bonds2

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid (PubChem CID 137143764) has the molecular formula C22H17NO9 and a molecular weight of 439.38 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
PubChem CID137143764
Molecular FormulaC22H17NO9
Molecular Weight439.38 g/mol
Exact Mass439.09
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
SMILESO=C(O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ncco5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C22H17NO9/c24-12-2-1-10(20-23-3-4-32-20)11-6-8-5-9-7-13(25)16(21(29)30)19(28)22(9,31)18(27)14(8)17(26)15(11)12/h1-4,8-9,24,26,28,31H,5-7H2,(H,29,30)/t8-,9+,22+/m1/s1
InChIKeyNRPAINOMERLOLB-PCVAMMEBSA-N
XLogP1.68
TPSA178.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid with MolForge

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
CID 148675461
(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
7-(3-fluoro-4-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135812962
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647867
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid (CID 137143764) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid.
What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid is O=C(O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ncco5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The InChIKey is NRPAINOMERLOLB-PCVAMMEBSA-N. The full InChI is InChI=1S/C22H17NO9/c24-12-2-1-10(20-23-3-4-32-20)11-6-8-5-9-7-13(25)16(21(29)30)19(28)22(9,31)18(27)14(8)17(26)15(11)12/h1-4,8-9,24,26,28,31H,5-7H2,(H,29,30)/t8-,9+,22+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid has a molecular weight of 439.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1,3-oxazol-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid is sourced from PubChem (CID 137143764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).