[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate

C33H44O6 — CID 118733836

IUPAC[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O[C@@H]4CCCCO4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C33H44O6/c1-20(34)24-12-13-25-29-26(39-31(36)21-9-5-4-6-10-21)18-22-17-23(35)14-15-32(22,2)30(29)27(19-33(24,25)3)38-28-11-7-8-16-37-28/h4-6,9-10,22,24-30H,7-8,11-19H2,1-3H3/t22-,24+,25-,26+,27+,28+,29+,30-,32-,33+/m0/s1
InChIKeyMOULCIDBGVWHLU-QLBQNYPWSA-N
MW536.71 g/mol
LogP6.16
Rot. Bonds5

About [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate

[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 118733836) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID118733836
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O[C@@H]4CCCCO4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C33H44O6/c1-20(34)24-12-13-25-29-26(39-31(36)21-9-5-4-6-10-21)18-22-17-23(35)14-15-32(22,2)30(29)27(19-33(24,25)3)38-28-11-7-8-16-37-28/h4-6,9-10,22,24-30H,7-8,11-19H2,1-3H3/t22-,24+,25-,26+,27+,28+,29+,30-,32-,33+/m0/s1
InChIKeyMOULCIDBGVWHLU-QLBQNYPWSA-N
XLogP6.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (CID 118733836) is [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O[C@@H]4CCCCO4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is MOULCIDBGVWHLU-QLBQNYPWSA-N. The full InChI is InChI=1S/C33H44O6/c1-20(34)24-12-13-25-29-26(39-31(36)21-9-5-4-6-10-21)18-22-17-23(35)14-15-32(22,2)30(29)27(19-33(24,25)3)38-28-11-7-8-16-37-28/h4-6,9-10,22,24-30H,7-8,11-19H2,1-3H3/t22-,24+,25-,26+,27+,28+,29+,30-,32-,33+/m0/s1.
What are the key properties of [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 536.71 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 118733836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).