3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C34H45NO3S — CID 145342532

About 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145342532) has the molecular formula C34H45NO3S and a molecular weight of 547.81 g/mol. Its IUPAC name is 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 145342532
• Molecular Formula: C34H45NO3S
• Molecular Weight: 547.81 g/mol
• Exact Mass: 547.31
• IUPAC Name: 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C#CC(C)(C)C.CC12CC(c3ccc(N4CCS(=O)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C28H35NO3S.C6H10/c1-28-17-24(18-2-5-20(6-3-18)29-12-14-33(32)15-13-29)27-22-9-7-21(30)16-19(22)4-8-23(27)25(28)10-11-26(28)31;1-5-6(2,3)4/h2-3,5-6,16,23-26,31H,4,7-15,17H2,1H3;1H,2-4H3
• InChIKey: VVHMZVUZZORDHK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.81
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145342532) is 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C#CC(C)(C)C.CC12CC(c3ccc(N4CCS(=O)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O.

What is the InChIKey of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is VVHMZVUZZORDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3S.C6H10/c1-28-17-24(18-2-5-20(6-3-18)29-12-14-33(32)15-13-29)27-22-9-7-21(30)16-19(22)4-8-23(27)25(28)10-11-26(28)31;1-5-6(2,3)4/h2-3,5-6,16,23-26,31H,4,7-15,17H2,1H3;1H,2-4H3.

What are the key properties of 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 547.81 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbut-1-yne;17-hydroxy-13-methyl-11-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145342532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).