[(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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate

C39H43N3O5 — CID 127051367

IUPAC[(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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccc(/C=C/C(=O)c5ccccc5)cc4)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C39H43N3O5/c1-38-20-18-31(22-28(38)11-14-32-33-15-17-36(44)39(33,2)21-19-34(32)38)47-37(45)24-42-23-29(40-41-42)25-46-30-12-8-26(9-13-30)10-16-35(43)27-6-4-3-5-7-27/h3-13,16,23,31-34H,14-15,17-22,24-25H2,1-2H3/b16-10+/t31-,32-,33-,34-,38-,39-/m0/s1
InChIKeyLCFLFTINZRVACJ-RQXFQDNVSA-N
MW633.79 g/mol
LogP7.20
Rot. Bonds9

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-oxo-3-phenylprop-1-enyl]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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate (PubChem CID 127051367) has the molecular formula C39H43N3O5 and a molecular weight of 633.79 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-oxo-3-phenylprop-1-enyl]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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate
PubChem CID127051367
Molecular FormulaC39H43N3O5
Molecular Weight633.79 g/mol
Exact Mass633.32
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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate
SMILESC[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccc(/C=C/C(=O)c5ccccc5)cc4)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C39H43N3O5/c1-38-20-18-31(22-28(38)11-14-32-33-15-17-36(44)39(33,2)21-19-34(32)38)47-37(45)24-42-23-29(40-41-42)25-46-30-12-8-26(9-13-30)10-16-35(43)27-6-4-3-5-7-27/h3-13,16,23,31-34H,14-15,17-22,24-25H2,1-2H3/b16-10+/t31-,32-,33-,34-,38-,39-/m0/s1
InChIKeyLCFLFTINZRVACJ-RQXFQDNVSA-N
XLogP7.20
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate with MolForge

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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-oxo-3-phenylprop-1-enyl]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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate (CID 127051367) 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-oxo-3-phenylprop-1-enyl]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-oxo-3-phenylprop-1-enyl]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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate is C[C@]12CC[C@H](OC(=O)Cn3cc(COc4ccc(/C=C/C(=O)c5ccccc5)cc4)nn3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate?
The InChIKey is LCFLFTINZRVACJ-RQXFQDNVSA-N. The full InChI is InChI=1S/C39H43N3O5/c1-38-20-18-31(22-28(38)11-14-32-33-15-17-36(44)39(33,2)21-19-34(32)38)47-37(45)24-42-23-29(40-41-42)25-46-30-12-8-26(9-13-30)10-16-35(43)27-6-4-3-5-7-27/h3-13,16,23,31-34H,14-15,17-22,24-25H2,1-2H3/b16-10+/t31-,32-,33-,34-,38-,39-/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-oxo-3-phenylprop-1-enyl]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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate has a molecular weight of 633.79 g/mol, XLogP of 7.20, 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-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 127051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).