[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate

C35H49NO5 — CID 46906773

IUPAC[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate
SMILESCC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccn4)CC[C@]23C)C(=O)O1
InChIInChI=1S/C35H49NO5/c1-21(2)19-22-20-35(39,31(38)40-22)25-12-11-24-23(25)10-13-28-33(24,5)16-14-27-32(3,4)29(15-17-34(27,28)6)41-30(37)26-9-7-8-18-36-26/h7-9,18-19,22-25,27-29,39H,10-17,20H2,1-6H3/t22-,23+,24-,25+,27+,28+,29+,33+,34+,35+/m1/s1
InChIKeyIYQXLSWVINGJLC-RHEBDIFYSA-N
MW563.78 g/mol
LogP6.91
Rot. Bonds4

About [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate

[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate (PubChem CID 46906773) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate
PubChem CID46906773
Molecular FormulaC35H49NO5
Molecular Weight563.78 g/mol
Exact Mass563.36
IUPAC Name[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate
SMILESCC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccn4)CC[C@]23C)C(=O)O1
InChIInChI=1S/C35H49NO5/c1-21(2)19-22-20-35(39,31(38)40-22)25-12-11-24-23(25)10-13-28-33(24,5)16-14-27-32(3,4)29(15-17-34(27,28)6)41-30(37)26-9-7-8-18-36-26/h7-9,18-19,22-25,27-29,39H,10-17,20H2,1-6H3/t22-,23+,24-,25+,27+,28+,29+,33+,34+,35+/m1/s1
InChIKeyIYQXLSWVINGJLC-RHEBDIFYSA-N
XLogP6.91
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate?
The IUPAC name of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate (CID 46906773) is [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate.
What is the SMILES notation for [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate?
The canonical SMILES for [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate is CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccn4)CC[C@]23C)C(=O)O1.
What is the InChIKey of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate?
The InChIKey is IYQXLSWVINGJLC-RHEBDIFYSA-N. The full InChI is InChI=1S/C35H49NO5/c1-21(2)19-22-20-35(39,31(38)40-22)25-12-11-24-23(25)10-13-28-33(24,5)16-14-27-32(3,4)29(15-17-34(27,28)6)41-30(37)26-9-7-8-18-36-26/h7-9,18-19,22-25,27-29,39H,10-17,20H2,1-6H3/t22-,23+,24-,25+,27+,28+,29+,33+,34+,35+/m1/s1.
What are the key properties of [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate?
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate has a molecular weight of 563.78 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-2-carboxylate is sourced from PubChem (CID 46906773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).