[6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one

C47H44N2O16 — CID 161374840

About [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one

[6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one (PubChem CID 161374840) has the molecular formula C47H44N2O16 and a molecular weight of 892.87 g/mol. Its IUPAC name is [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one.

Molecular Properties

• Compound Name: [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one
• PubChem CID: 161374840
• Molecular Formula: C47H44N2O16
• Molecular Weight: 892.87 g/mol
• Exact Mass: 892.27
• IUPAC Name: [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one
• SMILES: COc1c(C(=O)C2=Cc3cc(CO)c(CO)cc3OC2)cc([N+](=O)[O-])c2c1C=CC(C)(C)O2.COc1cc2c(cc1CO)OCC1Oc3c(cc([N+](=O)[O-])c4c3C=CC(C)(C)O4)C(=O)C21
• InChI: InChI=1S/C24H23NO8.C23H21NO8/c1-24(2)5-4-17-22(31-3)18(9-19(25(29)30)23(17)33-24)21(28)16-7-13-6-14(10-26)15(11-27)8-20(13)32-12-16;1-23(2)5-4-12-21-14(7-15(24(27)28)22(12)32-23)20(26)19-13-8-16(29-3)11(9-25)6-17(13)30-10-18(19)31-21/h4-9,26-27H,10-12H2,1-3H3;4-8,18-19,25H,9-10H2,1-3H3
• InChIKey: VQYAIDVNRMBAGW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 245.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.87
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one?

The IUPAC name of [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one (CID 161374840) is [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one.

What is the SMILES notation for [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one?

The canonical SMILES for [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one is COc1c(C(=O)C2=Cc3cc(CO)c(CO)cc3OC2)cc([N+](=O)[O-])c2c1C=CC(C)(C)O2.COc1cc2c(cc1CO)OCC1Oc3c(cc([N+](=O)[O-])c4c3C=CC(C)(C)O4)C(=O)C21.

What is the InChIKey of [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one?

The InChIKey is VQYAIDVNRMBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO8.C23H21NO8/c1-24(2)5-4-17-22(31-3)18(9-19(25(29)30)23(17)33-24)21(28)16-7-13-6-14(10-26)15(11-27)8-20(13)32-12-16;1-23(2)5-4-12-21-14(7-15(24(27)28)22(12)32-23)20(26)19-13-8-16(29-3)11(9-25)6-17(13)30-10-18(19)31-21/h4-9,26-27H,10-12H2,1-3H3;4-8,18-19,25H,9-10H2,1-3H3.

What are the key properties of [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one?

[6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one has a molecular weight of 892.87 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one is sourced from PubChem (CID 161374840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).