7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C34H34NO12Sb — CID 20650168

IUPAC7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(C)C(O)C(N[Sb]2Oc3ccccc3O2)C1
InChIInChI=1S/C28H30NO10.C6H6O2.Sb/c1-11-6-12(7-15(29)23(11)32)39-17-9-28(37,18(31)10-30)8-14-20(17)27(36)22-21(25(14)34)24(33)13-4-3-5-16(38-2)19(13)26(22)35;7-5-3-1-2-4-6(5)8;/h3-5,11-12,15,17,23,29-30,32,34,36-37H,6-10H2,1-2H3;1-4,7-8H;/q-1;;+3/p-2
InChIKeyCKSQTMNGNOAREB-UHFFFAOYSA-L
MW770.40 g/mol
LogP1.75
Rot. Bonds7

About 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 20650168) has the molecular formula C34H34NO12Sb and a molecular weight of 770.40 g/mol. Its IUPAC name is 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID20650168
Molecular FormulaC34H34NO12Sb
Molecular Weight770.40 g/mol
Exact Mass769.11
IUPAC Name7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(C)C(O)C(N[Sb]2Oc3ccccc3O2)C1
InChIInChI=1S/C28H30NO10.C6H6O2.Sb/c1-11-6-12(7-15(29)23(11)32)39-17-9-28(37,18(31)10-30)8-14-20(17)27(36)22-21(25(14)34)24(33)13-4-3-5-16(38-2)19(13)26(22)35;7-5-3-1-2-4-6(5)8;/h3-5,11-12,15,17,23,29-30,32,34,36-37H,6-10H2,1-2H3;1-4,7-8H;/q-1;;+3/p-2
InChIKeyCKSQTMNGNOAREB-UHFFFAOYSA-L
XLogP1.75
TPSA201.31 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.40
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 20650168) is 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(C)C(O)C(N[Sb]2Oc3ccccc3O2)C1.
What is the InChIKey of 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is CKSQTMNGNOAREB-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H30NO10.C6H6O2.Sb/c1-11-6-12(7-15(29)23(11)32)39-17-9-28(37,18(31)10-30)8-14-20(17)27(36)22-21(25(14)34)24(33)13-4-3-5-16(38-2)19(13)26(22)35;7-5-3-1-2-4-6(5)8;/h3-5,11-12,15,17,23,29-30,32,34,36-37H,6-10H2,1-2H3;1-4,7-8H;/q-1;;+3/p-2.
What are the key properties of 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 770.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3,2-benzodioxastibol-2-ylamino)-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 20650168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).