S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate

C36H52O3S — CID 142467813

About S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate

S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate (PubChem CID 142467813) has the molecular formula C36H52O3S and a molecular weight of 564.88 g/mol. Its IUPAC name is S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate.

Molecular Properties

• Compound Name: S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate
• PubChem CID: 142467813
• Molecular Formula: C36H52O3S
• Molecular Weight: 564.88 g/mol
• Exact Mass: 564.36
• IUPAC Name: S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate
• SMILES: CC(=O)CC[C@]1(C)CCC2C3C(SC(=O)CC45CC6CC(CC(C6)C4)C5)CC4=CC(=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C36H52O3S/c1-22(37)5-9-33(2)10-7-29-32-28(8-12-35(29,33)4)34(3)11-6-27(38)16-26(34)17-30(32)40-31(39)21-36-18-23-13-24(19-36)15-25(14-23)20-36/h16,23-25,28-30,32H,5-15,17-21H2,1-4H3/t23?,24?,25?,28?,29?,30?,32?,33-,34?,35?,36?/m1/s1
• InChIKey: PMGINFZLTNPQHJ-GQASGAEKSA-N
• XLogP: 8.74
• TPSA: 51.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.88
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate?

The IUPAC name of S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate (CID 142467813) is S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate.

What is the SMILES notation for S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate?

The canonical SMILES for S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate is CC(=O)CC[C@]1(C)CCC2C3C(SC(=O)CC45CC6CC(CC(C6)C4)C5)CC4=CC(=O)CCC4(C)C3CCC21C.

What is the InChIKey of S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate?

The InChIKey is PMGINFZLTNPQHJ-GQASGAEKSA-N. The full InChI is InChI=1S/C36H52O3S/c1-22(37)5-9-33(2)10-7-29-32-28(8-12-35(29,33)4)34(3)11-6-27(38)16-26(34)17-30(32)40-31(39)21-36-18-23-13-24(19-36)15-25(14-23)20-36/h16,23-25,28-30,32H,5-15,17-21H2,1-4H3/t23?,24?,25?,28?,29?,30?,32?,33-,34?,35?,36?/m1/s1.

What are the key properties of S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate?

S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate has a molecular weight of 564.88 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(7R,17S)-10,13,17-trimethyl-3-oxo-17-(3-oxobutyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl] 2-(1-adamantyl)ethanethioate is sourced from PubChem (CID 142467813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).