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

C23H34O3S — CID 154975104

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

[(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 154975104) has the molecular formula C23H34O3S and a molecular weight of 390.59 g/mol. Its IUPAC name is [(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 154975104
• Molecular Formula: C23H34O3S
• Molecular Weight: 390.59 g/mol
• Exact Mass: 390.22
• IUPAC Name: [(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@@]1(C)CCC2C3C(S)CC4=CC(=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C23H34O3S/c1-5-19(25)26-23(4)11-8-17-20-16(7-10-22(17,23)3)21(2)9-6-15(24)12-14(21)13-18(20)27/h12,16-18,20,27H,5-11,13H2,1-4H3/t16?,17?,18?,20?,21?,22?,23-/m0/s1
• InChIKey: NWFPPRPNNFXOTN-NAMLDHCASA-N
• XLogP: 5.14
• TPSA: 43.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 154975104) is [(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

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

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

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

The InChIKey is NWFPPRPNNFXOTN-NAMLDHCASA-N. The full InChI is InChI=1S/C23H34O3S/c1-5-19(25)26-23(4)11-8-17-20-16(7-10-22(17,23)3)21(2)9-6-15(24)12-14(21)13-18(20)27/h12,16-18,20,27H,5-11,13H2,1-4H3/t16?,17?,18?,20?,21?,22?,23-/m0/s1.

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

[(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 390.59 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,17S)-10,13,17-trimethyl-3-oxo-7-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 154975104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).