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

C26H22O9 — CID 148675461

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(=O)O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C26H22O9/c1-35-14-4-2-11(3-5-14)15-6-7-17(27)20-16(15)9-12-8-13-10-18(28)21(25(32)33)24(31)26(13,34)23(30)19(12)22(20)29/h2-7,12-13,27,29,31,34H,8-10H2,1H3,(H,32,33)/t12-,13+,26+/m1/s1
InChIKeyNWRWOQGLGFGZTM-ZCDIYMNCSA-N
MW478.45 g/mol
LogP2.70
Rot. Bonds3

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

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid (PubChem CID 148675461) has the molecular formula C26H22O9 and a molecular weight of 478.45 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
PubChem CID148675461
Molecular FormulaC26H22O9
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(=O)O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C26H22O9/c1-35-14-4-2-11(3-5-14)15-6-7-17(27)20-16(15)9-12-8-13-10-18(28)21(25(32)33)24(31)26(13,34)23(30)19(12)22(20)29/h2-7,12-13,27,29,31,34H,8-10H2,1H3,(H,32,33)/t12-,13+,26+/m1/s1
InChIKeyNWRWOQGLGFGZTM-ZCDIYMNCSA-N
XLogP2.70
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate
CID 54722412
(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
7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722515
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[5-(methoxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170228
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229100
(5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen
CID 159311428
1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid (CID 148675461) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid is COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(=O)O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.
What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
The InChIKey is NWRWOQGLGFGZTM-ZCDIYMNCSA-N. The full InChI is InChI=1S/C26H22O9/c1-35-14-4-2-11(3-5-14)15-6-7-17(27)20-16(15)9-12-8-13-10-18(28)21(25(32)33)24(31)26(13,34)23(30)19(12)22(20)29/h2-7,12-13,27,29,31,34H,8-10H2,1H3,(H,32,33)/t12-,13+,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid is sourced from PubChem (CID 148675461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).