13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one

C48H69NO8 — CID 163061956

About 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one

13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one (PubChem CID 163061956) has the molecular formula C48H69NO8 and a molecular weight of 788.08 g/mol. Its IUPAC name is 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one.

Molecular Properties

• Compound Name: 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one
• PubChem CID: 163061956
• Molecular Formula: C48H69NO8
• Molecular Weight: 788.08 g/mol
• Exact Mass: 787.50
• IUPAC Name: 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one
• SMILES: CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12CCc1cc(O)cc(N2CC3(CCCC3)C3(CCCCC3)C2=O)c1
• InChI: InChI=1S/C48H69NO8/c1-28(2)29(3)40-41(57-40)44(5,55)39-13-20-48(56)34-24-36(51)35-25-37(52)38(53)26-43(35,4)33(34)12-19-46(39,48)18-11-30-21-31(23-32(50)22-30)49-27-45(14-9-10-15-45)47(42(49)54)16-7-6-8-17-47/h21-24,28-29,33,35,37-41,50,52-53,55-56H,6-20,25-27H2,1-5H3
• InChIKey: NTBFZTGMIVAPST-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 151.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.08
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one?

The IUPAC name of 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one (CID 163061956) is 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one.

What is the SMILES notation for 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one?

The canonical SMILES for 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one is CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12CCc1cc(O)cc(N2CC3(CCCC3)C3(CCCCC3)C2=O)c1.

What is the InChIKey of 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one?

The InChIKey is NTBFZTGMIVAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69NO8/c1-28(2)29(3)40-41(57-40)44(5,55)39-13-20-48(56)34-24-36(51)35-25-37(52)38(53)26-43(35,4)33(34)12-19-46(39,48)18-11-30-21-31(23-32(50)22-30)49-27-45(14-9-10-15-45)47(42(49)54)16-7-6-8-17-47/h21-24,28-29,33,35,37-41,50,52-53,55-56H,6-20,25-27H2,1-5H3.

What are the key properties of 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one?

13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one has a molecular weight of 788.08 g/mol, XLogP of 7.18, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one is sourced from PubChem (CID 163061956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).