6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione

C28H20Br2O8 — CID 156682840

About 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione

6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione (PubChem CID 156682840) has the molecular formula C28H20Br2O8 and a molecular weight of 644.27 g/mol. Its IUPAC name is 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione.

Molecular Properties

• Compound Name: 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione
• PubChem CID: 156682840
• Molecular Formula: C28H20Br2O8
• Molecular Weight: 644.27 g/mol
• Exact Mass: 641.95
• IUPAC Name: 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione
• SMILES: COc1c2c3c4c(c(OC)c(=O)c5c(O)c(Br)c(CO)c(c6c(CO)c(Br)c(O)c(c1=O)c36)c54)CC(C)=C2
• InChI: InChI=1S/C28H20Br2O8/c1-8-4-9-13-14-10(5-8)28(38-3)26(36)20-18(14)16(12(7-32)22(30)24(20)34)15-11(6-31)21(29)23(33)19(17(13)15)25(35)27(9)37-2/h4,31-34H,5-7H2,1-3H3
• InChIKey: FCGKROAGYLIRBM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.27
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione?

The IUPAC name of 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione (CID 156682840) is 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione.

What is the SMILES notation for 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione?

The canonical SMILES for 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione is COc1c2c3c4c(c(OC)c(=O)c5c(O)c(Br)c(CO)c(c6c(CO)c(Br)c(O)c(c1=O)c36)c54)CC(C)=C2.

What is the InChIKey of 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione?

The InChIKey is FCGKROAGYLIRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2O8/c1-8-4-9-13-14-10(5-8)28(38-3)26(36)20-18(14)16(12(7-32)22(30)24(20)34)15-11(6-31)21(29)23(33)19(17(13)15)25(35)27(9)37-2/h4,31-34H,5-7H2,1-3H3.

What are the key properties of 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione?

6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione has a molecular weight of 644.27 g/mol, XLogP of 4.79, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione is sourced from PubChem (CID 156682840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).