9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C30H38O18P2 — CID 54310816

About 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 54310816) has the molecular formula C30H38O18P2 and a molecular weight of 748.56 g/mol. Its IUPAC name is 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 54310816
• Molecular Formula: C30H38O18P2
• Molecular Weight: 748.56 g/mol
• Exact Mass: 748.15
• IUPAC Name: 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCOOP(=O)(OOCC)C(CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OC)cccc1C3=O)P(=O)(OOCC)OOCC
• InChI: InChI=1S/C30H38O18P2/c1-6-41-45-49(38,46-42-7-2)21(50(39,47-43-8-3)48-44-9-4)13-20(32)30(37)14-17-22(18(31)15-30)28(35)25-24(27(17)34)26(33)16-11-10-12-19(40-5)23(16)29(25)36/h10-12,18,21,31,34-35,37H,6-9,13-15H2,1-5H3
• InChIKey: SKSZXOCVDUKOHV-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 249.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 54310816) is 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is CCOOP(=O)(OOCC)C(CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(O)C1)C(=O)c1c(OC)cccc1C3=O)P(=O)(OOCC)OOCC.

What is the InChIKey of 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is SKSZXOCVDUKOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O18P2/c1-6-41-45-49(38,46-42-7-2)21(50(39,47-43-8-3)48-44-9-4)13-20(32)30(37)14-17-22(18(31)15-30)28(35)25-24(27(17)34)26(33)16-11-10-12-19(40-5)23(16)29(25)36/h10-12,18,21,31,34-35,37H,6-9,13-15H2,1-5H3.

What are the key properties of 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 748.56 g/mol, XLogP of 4.14, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 54310816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).