12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C46H60N2O10 — CID 162840584

About 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162840584) has the molecular formula C46H60N2O10 and a molecular weight of 800.99 g/mol. Its IUPAC name is 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 162840584
• Molecular Formula: C46H60N2O10
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.42
• IUPAC Name: 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC3C(O)CCC4CC5C(C=CN6CNCC56)CC43)OC(=O)C3OC321
• InChI: InChI=1S/C46H60N2O10/c1-41(2)34-33(50)35(51)43(4)32(45(34)21-55-40(53)44(39(45)58-41)12-5-6-13-44)9-14-42(3)36(56-38(52)37-46(42,43)57-37)25-11-16-54-31(25)19-28-26-17-24-10-15-48-22-47-20-29(48)27(24)18-23(26)7-8-30(28)49/h10-11,15-16,23-24,26-30,32,34-37,39,47,49,51H,5-9,12-14,17-22H2,1-4H3
• InChIKey: KMLRBTNKSJNISK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 160.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162840584) is 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)OC2C3(CCCC3)C(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3CC3C(O)CCC4CC5C(C=CN6CNCC56)CC43)OC(=O)C3OC321.

What is the InChIKey of 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is KMLRBTNKSJNISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O10/c1-41(2)34-33(50)35(51)43(4)32(45(34)21-55-40(53)44(39(45)58-41)12-5-6-13-44)9-14-42(3)36(56-38(52)37-46(42,43)57-37)25-11-16-54-31(25)19-28-26-17-24-10-15-48-22-47-20-29(48)27(24)18-23(26)7-8-30(28)49/h10-11,15-16,23-24,26-30,32,34-37,39,47,49,51H,5-9,12-14,17-22H2,1-4H3.

What are the key properties of 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 800.99 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-19-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-9,9,13,20-tetramethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162840584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).