1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone

C83H137FN4O8S — CID 159861349

About 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 159861349) has the molecular formula C83H137FN4O8S and a molecular weight of 1370.09 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone
• PubChem CID: 159861349
• Molecular Formula: C83H137FN4O8S
• Molecular Weight: 1370.09 g/mol
• Exact Mass: 1369.01
• IUPAC Name: 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone
• SMILES: C=C(CN1CCN(C(C)=O)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.C=S(C)(=O)N1CCC(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(CC)CC[C@@H]5[C@H]4CC[C@]23C)CC1.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CF)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CN1CCOCC1
• InChI: InChI=1S/C29H48N2O2.C29H49NO3S.C25H40FNO3/c1-19(18-30-12-14-31(15-13-30)21(3)32)26-8-9-27-24-7-6-22-17-29(5,33)20(2)16-25(22)23(24)10-11-28(26,27)4;1-5-29(32)15-11-22-21(19-29)6-7-24-23(22)10-14-28(2)25(24)8-9-26(28)27(31)18-20-12-16-30(17-13-20)34(3,4)33;1-24-8-6-19-18-7-9-25(29,16-26)14-17(18)2-3-20(19)21(24)4-5-22(24)23(28)15-27-10-12-30-13-11-27/h20,22-27,33H,1,6-18H2,2-5H3;20-26,32H,3,5-19H2,1-2,4H3;17-22,29H,2-16H2,1H3/t20-,22-,23-,24+,25-,26+,27-,28+,29-;21-,22+,23-,24-,25+,26-,28+,29-,34?;17-,18+,19-,20-,21+,22-,24+,25-/m011/s1
• InChIKey: NRELYXVANFWKLW-FFSWVTIWSA-N
• XLogP: 14.16
• TPSA: 151.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1370.09
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone (CID 159861349) is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone is C=C(CN1CCN(C(C)=O)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.C=S(C)(=O)N1CCC(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@](O)(CC)CC[C@@H]5[C@H]4CC[C@]23C)CC1.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CF)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CN1CCOCC1.

What is the InChIKey of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone?

The InChIKey is NRELYXVANFWKLW-FFSWVTIWSA-N. The full InChI is InChI=1S/C29H48N2O2.C29H49NO3S.C25H40FNO3/c1-19(18-30-12-14-31(15-13-30)21(3)32)26-8-9-27-24-7-6-22-17-29(5,33)20(2)16-25(22)23(24)10-11-28(26,27)4;1-5-29(32)15-11-22-21(19-29)6-7-24-23(22)10-14-28(2)25(24)8-9-26(28)27(31)18-20-12-16-30(17-13-20)34(3,4)33;1-24-8-6-19-18-7-9-25(29,16-26)14-17(18)2-3-20(19)21(24)4-5-22(24)23(28)15-27-10-12-30-13-11-27/h20,22-27,33H,1,6-18H2,2-5H3;20-26,32H,3,5-19H2,1-2,4H3;17-22,29H,2-16H2,1H3/t20-,22-,23-,24+,25-,26+,27-,28+,29-;21-,22+,23-,24-,25+,26-,28+,29-,34?;17-,18+,19-,20-,21+,22-,24+,25-/m011/s1.

What are the key properties of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone?

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 1370.09 g/mol, XLogP of 14.16, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone;1-[4-[2-[(2S,3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159861349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).