[(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate

C44H50O9 — CID 163617061

About [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate

[(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate (PubChem CID 163617061) has the molecular formula C44H50O9 and a molecular weight of 722.88 g/mol. Its IUPAC name is [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate
• PubChem CID: 163617061
• Molecular Formula: C44H50O9
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.35
• IUPAC Name: [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate
• SMILES: C[C@H]1COC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C44H50O9/c1-27-25-50-41(38(53-40(47)29-12-8-5-9-13-29)37(27)52-39(46)28-10-6-4-7-11-28)51-32-18-21-42(2)31(24-32)15-16-35-34(42)19-22-43(3)33(20-23-44(35,43)48)30-14-17-36(45)49-26-30/h4-14,17,24,26-27,32-35,37-38,41,48H,15-16,18-23,25H2,1-3H3/t27-,32-,33+,34?,35?,37+,38-,41?,42-,43+,44-/m0/s1
• InChIKey: HKWUUVBAQRARRC-LLULGEDQSA-N
• XLogP: 7.63
• TPSA: 121.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate?

The IUPAC name of [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate (CID 163617061) is [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate.

What is the SMILES notation for [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate?

The canonical SMILES for [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate is C[C@H]1COC(O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate?

The InChIKey is HKWUUVBAQRARRC-LLULGEDQSA-N. The full InChI is InChI=1S/C44H50O9/c1-27-25-50-41(38(53-40(47)29-12-8-5-9-13-29)37(27)52-39(46)28-10-6-4-7-11-28)51-32-18-21-42(2)31(24-32)15-16-35-34(42)19-22-43(3)33(20-23-44(35,43)48)30-14-17-36(45)49-26-30/h4-14,17,24,26-27,32-35,37-38,41,48H,15-16,18-23,25H2,1-3H3/t27-,32-,33+,34?,35?,37+,38-,41?,42-,43+,44-/m0/s1.

What are the key properties of [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate?

[(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate has a molecular weight of 722.88 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate is sourced from PubChem (CID 163617061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).