[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate

C40H45N3O5 — CID 127051641

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate (PubChem CID 127051641) has the molecular formula C40H45N3O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate
• PubChem CID: 127051641
• Molecular Formula: C40H45N3O5
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.34
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate
• SMILES: Cc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5CC[C@]5(C)C(=O)CC[C@@H]65)C4)nn3)cc2)cc1
• InChI: InChI=1S/C40H45N3O5/c1-26-4-6-27(7-5-26)8-16-36(44)28-9-12-31(13-10-28)47-25-30-23-43(42-41-30)24-38(46)48-32-18-20-39(2)29(22-32)11-14-33-34-15-17-37(45)40(34,3)21-19-35(33)39/h4-13,16,23,32-35H,14-15,17-22,24-25H2,1-3H3/b16-8+/t32-,33-,34-,35-,39-,40-/m0/s1
• InChIKey: MQKUUNWSUIQCDP-IDCCEMGASA-N
• XLogP: 7.51
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate?

The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate (CID 127051641) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate.

What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate?

The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate is Cc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5CC[C@]5(C)C(=O)CC[C@@H]65)C4)nn3)cc2)cc1.

What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate?

The InChIKey is MQKUUNWSUIQCDP-IDCCEMGASA-N. The full InChI is InChI=1S/C40H45N3O5/c1-26-4-6-27(7-5-26)8-16-36(44)28-9-12-31(13-10-28)47-25-30-23-43(42-41-30)24-38(46)48-32-18-20-39(2)29(22-32)11-14-33-34-15-17-37(45)40(34,3)21-19-35(33)39/h4-13,16,23,32-35H,14-15,17-22,24-25H2,1-3H3/b16-8+/t32-,33-,34-,35-,39-,40-/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate?

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate has a molecular weight of 647.82 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 127051641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).