[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate

C50H56O14 — CID 15967446

IUPAC[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate
SMILESC[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@@]56COC(=O)[C@H](OO5)O6)CC[C@]43O)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C50H56O14/c1-29-38(59-41(51)30-13-7-4-8-14-30)39(60-42(52)31-15-9-5-10-16-31)40(61-43(53)32-17-11-6-12-18-32)45(57-29)58-34-21-24-47(2)33(27-34)19-20-36-35(47)22-25-48(3)37(23-26-49(36,48)55)50-28-56-44(54)46(62-50)63-64-50/h4-18,29,33-40,45-46,55H,19-28H2,1-3H3/t29-,33+,34-,35-,36+,37-,38-,39+,40+,45+,46-,47-,48+,49-,50+/m0/s1
InChIKeyWOOUJCBXLKFKSX-BKBYJLAJSA-N
MW880.98 g/mol
LogP7.12
Rot. Bonds9

About [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate (PubChem CID 15967446) has the molecular formula C50H56O14 and a molecular weight of 880.98 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate
PubChem CID15967446
Molecular FormulaC50H56O14
Molecular Weight880.98 g/mol
Exact Mass880.37
IUPAC Name[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate
SMILESC[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@@]56COC(=O)[C@H](OO5)O6)CC[C@]43O)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C50H56O14/c1-29-38(59-41(51)30-13-7-4-8-14-30)39(60-42(52)31-15-9-5-10-16-31)40(61-43(53)32-17-11-6-12-18-32)45(57-29)58-34-21-24-47(2)33(27-34)19-20-36-35(47)22-25-48(3)37(23-26-49(36,48)55)50-28-56-44(54)46(62-50)63-64-50/h4-18,29,33-40,45-46,55H,19-28H2,1-3H3/t29-,33+,34-,35-,36+,37-,38-,39+,40+,45+,46-,47-,48+,49-,50+/m0/s1
InChIKeyWOOUJCBXLKFKSX-BKBYJLAJSA-N
XLogP7.12
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.98
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate (CID 15967446) is [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate is C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@@]56COC(=O)[C@H](OO5)O6)CC[C@]43O)C2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate?
The InChIKey is WOOUJCBXLKFKSX-BKBYJLAJSA-N. The full InChI is InChI=1S/C50H56O14/c1-29-38(59-41(51)30-13-7-4-8-14-30)39(60-42(52)31-15-9-5-10-16-31)40(61-43(53)32-17-11-6-12-18-32)45(57-29)58-34-21-24-47(2)33(27-34)19-20-36-35(47)22-25-48(3)37(23-26-49(36,48)55)50-28-56-44(54)46(62-50)63-64-50/h4-18,29,33-40,45-46,55H,19-28H2,1-3H3/t29-,33+,34-,35-,36+,37-,38-,39+,40+,45+,46-,47-,48+,49-,50+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate has a molecular weight of 880.98 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S,5S)-4-oxo-3,6,7,8-tetraoxabicyclo[3.2.1]octan-1-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 15967446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).