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

C51H76O16 — CID 163079002

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

[(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 163079002) has the molecular formula C51H76O16 and a molecular weight of 945.15 g/mol. Its IUPAC name is [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 163079002
• Molecular Formula: C51H76O16
• Molecular Weight: 945.15 g/mol
• Exact Mass: 944.51
• IUPAC Name: [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: CO[C@@H]1C(O)[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6C5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H](C(C)OC(C)=O)CC[C@]65O)C4)C[C@H]3OC)C[C@H]2OC)OC(C)[C@H]1O
• InChI: InChI=1S/C51H76O16/c1-26(60-30(5)52)34-19-21-51(56)35-17-16-32-22-33(18-20-49(32,6)36(35)23-39(50(34,51)7)65-47(55)31-14-12-11-13-15-31)64-40-24-37(57-8)44(28(3)61-40)66-41-25-38(58-9)45(29(4)62-41)67-48-43(54)46(59-10)42(53)27(2)63-48/h11-16,26-29,33-46,48,53-54,56H,17-25H2,1-10H3/t26?,27?,28?,29?,33-,34+,35?,36?,37+,38+,39+,40-,41-,42+,43?,44+,45+,46-,48-,49-,50-,51-/m0/s1
• InChIKey: AVAZXIOSUORKOF-NQJREROVSA-N
• XLogP: 5.40
• TPSA: 196.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.15
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 163079002) is [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

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

The canonical SMILES for [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is CO[C@@H]1C(O)[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CCC6C5C[C@@H](OC(=O)c5ccccc5)[C@]5(C)[C@@H](C(C)OC(C)=O)CC[C@]65O)C4)C[C@H]3OC)C[C@H]2OC)OC(C)[C@H]1O.

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

The InChIKey is AVAZXIOSUORKOF-NQJREROVSA-N. The full InChI is InChI=1S/C51H76O16/c1-26(60-30(5)52)34-19-21-51(56)35-17-16-32-22-33(18-20-49(32,6)36(35)23-39(50(34,51)7)65-47(55)31-14-12-11-13-15-31)64-40-24-37(57-8)44(28(3)61-40)66-41-25-38(58-9)45(29(4)62-41)67-48-43(54)46(59-10)42(53)27(2)63-48/h11-16,26-29,33-46,48,53-54,56H,17-25H2,1-10H3/t26?,27?,28?,29?,33-,34+,35?,36?,37+,38+,39+,40-,41-,42+,43?,44+,45+,46-,48-,49-,50-,51-/m0/s1.

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

[(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 945.15 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,12R,13S,14S,17S)-17-(1-acetyloxyethyl)-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 163079002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).