(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid

C35H39NO13 — CID 144637420

About (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid

(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 144637420) has the molecular formula C35H39NO13 and a molecular weight of 681.69 g/mol. Its IUPAC name is (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid
• PubChem CID: 144637420
• Molecular Formula: C35H39NO13
• Molecular Weight: 681.69 g/mol
• Exact Mass: 681.24
• IUPAC Name: (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid
• SMILES: CC1OCC(O)C(NC(=O)C2=C(C(=O)O)CCCC2)C1O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3
• InChI: InChI=1S/C21H18O7.C14H21NO6/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-7-12(17)11(10(16)6-21-7)15-13(18)8-4-2-3-5-9(8)14(19)20/h2-4,9,22,24,26H,5-8H2,1H3;7,10-12,16-17H,2-6H2,1H3,(H,15,18)(H,19,20)/t9-;/m0./s1
• InChIKey: MEMUKZVPKXURKA-FVGYRXGTSA-N
• XLogP: 1.12
• TPSA: 237.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.69
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid?

The IUPAC name of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid (CID 144637420) is (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid.

What is the SMILES notation for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid?

The canonical SMILES for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid is CC1OCC(O)C(NC(=O)C2=C(C(=O)O)CCCC2)C1O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3.

What is the InChIKey of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid?

The InChIKey is MEMUKZVPKXURKA-FVGYRXGTSA-N. The full InChI is InChI=1S/C21H18O7.C14H21NO6/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-7-12(17)11(10(16)6-21-7)15-13(18)8-4-2-3-5-9(8)14(19)20/h2-4,9,22,24,26H,5-8H2,1H3;7,10-12,16-17H,2-6H2,1H3,(H,15,18)(H,19,20)/t9-;/m0./s1.

What are the key properties of (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid?

(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 681.69 g/mol, XLogP of 1.12, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 144637420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).