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

C27H34O3Se — CID 135049267

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

[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate (PubChem CID 135049267) has the molecular formula C27H34O3Se and a molecular weight of 485.53 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate
• PubChem CID: 135049267
• Molecular Formula: C27H34O3Se
• Molecular Weight: 485.53 g/mol
• Exact Mass: 486.17
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)OC(=O)[Se]c1ccccc1
• InChI: InChI=1S/C27H34O3Se/c1-25-14-11-19(28)17-18(25)9-10-21-22(25)12-15-26(2)23(21)13-16-27(26,3)30-24(29)31-20-7-5-4-6-8-20/h4-8,17,21-23H,9-16H2,1-3H3/t21-,22+,23+,25+,26+,27+/m1/s1
• InChIKey: NXTHVXUNQRQRML-LJHIYBGHSA-N
• XLogP: 5.44
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate (CID 135049267) is [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)OC(=O)[Se]c1ccccc1.

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

The InChIKey is NXTHVXUNQRQRML-LJHIYBGHSA-N. The full InChI is InChI=1S/C27H34O3Se/c1-25-14-11-19(28)17-18(25)9-10-21-22(25)12-15-26(2)23(21)13-16-27(26,3)30-24(29)31-20-7-5-4-6-8-20/h4-8,17,21-23H,9-16H2,1-3H3/t21-,22+,23+,25+,26+,27+/m1/s1.

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

[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate has a molecular weight of 485.53 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] phenylselanylformate is sourced from PubChem (CID 135049267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).