[(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate

C79H102O16 — CID 123177594

About [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate

[(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate (PubChem CID 123177594) has the molecular formula C79H102O16 and a molecular weight of 1307.67 g/mol. Its IUPAC name is [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate
• PubChem CID: 123177594
• Molecular Formula: C79H102O16
• Molecular Weight: 1307.67 g/mol
• Exact Mass: 1306.72
• IUPAC Name: [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate
• SMILES: CCC1O[C@@H](OC[C@@H](C)CCC(=O)[C@@H](C)C2C(=O)CC3C4CCC5CC(O[C@@H]6OC(CO[C@@H]7OC(C)[C@H](C)[C@H](OC(=O)c8ccccc8)C7OC(=O)c7ccccc7)[C@H](C)[C@H](C)C6C)CCC5(C)C4CCC32C)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1C
• InChI: InChI=1S/C79H102O16/c1-12-64-51(8)68(93-72(83)54-27-19-14-20-28-54)70(95-74(85)56-31-23-16-24-32-56)77(90-64)86-43-45(2)33-36-62(80)50(7)66-63(81)42-61-59-35-34-57-41-58(37-39-78(57,10)60(59)38-40-79(61,66)11)89-75-48(5)46(3)47(4)65(91-75)44-87-76-69(94-73(84)55-29-21-15-22-30-55)67(49(6)52(9)88-76)92-71(82)53-25-17-13-18-26-53/h13-32,45-52,57-61,64-70,75-77H,12,33-44H2,1-11H3/t45-,46-,47+,48?,49-,50+,51+,52?,57?,58?,59?,60?,61?,64?,65?,66?,67-,68-,69?,70?,75+,76+,77+,78?,79?/m0/s1
• InChIKey: YVJYRKTWWQVQKJ-AYILEUQVSA-N
• XLogP: 14.55
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.67
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate?

The IUPAC name of [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate (CID 123177594) is [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate.

What is the SMILES notation for [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate?

The canonical SMILES for [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate is CCC1O[C@@H](OC[C@@H](C)CCC(=O)[C@@H](C)C2C(=O)CC3C4CCC5CC(O[C@@H]6OC(CO[C@@H]7OC(C)[C@H](C)[C@H](OC(=O)c8ccccc8)C7OC(=O)c7ccccc7)[C@H](C)[C@H](C)C6C)CCC5(C)C4CCC32C)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1C.

What is the InChIKey of [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate?

The InChIKey is YVJYRKTWWQVQKJ-AYILEUQVSA-N. The full InChI is InChI=1S/C79H102O16/c1-12-64-51(8)68(93-72(83)54-27-19-14-20-28-54)70(95-74(85)56-31-23-16-24-32-56)77(90-64)86-43-45(2)33-36-62(80)50(7)66-63(81)42-61-59-35-34-57-41-58(37-39-78(57,10)60(59)38-40-79(61,66)11)89-75-48(5)46(3)47(4)65(91-75)44-87-76-69(94-73(84)55-29-21-15-22-30-55)67(49(6)52(9)88-76)92-71(82)53-25-17-13-18-26-53/h13-32,45-52,57-61,64-70,75-77H,12,33-44H2,1-11H3/t45-,46-,47+,48?,49-,50+,51+,52?,57?,58?,59?,60?,61?,64?,65?,66?,67-,68-,69?,70?,75+,76+,77+,78?,79?/m0/s1.

What are the key properties of [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate?

[(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate has a molecular weight of 1307.67 g/mol, XLogP of 14.55, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5S)-3-benzoyloxy-2-[[(3R,4S,6R)-6-[[17-[(2S,6S)-7-[(2R,4S,5R)-3,4-dibenzoyloxy-6-ethyl-5-methyloxan-2-yl]oxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-5,6-dimethyloxan-4-yl] benzoate is sourced from PubChem (CID 123177594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).