[(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C47H68O15 — CID 162967062

About [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 162967062) has the molecular formula C47H68O15 and a molecular weight of 873.05 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 162967062
• Molecular Formula: C47H68O15
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.46
• IUPAC Name: [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](OC(C)=O)[C@H](O[C@H]4C[C@@H]5[C@H]6CC=C7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@@]5(C)[C@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3/t25-,29-,31+,32+,33-,35+,36+,37+,38-,39-,40+,41+,43-,44+,45+,46-,47+/m1/s1
• InChIKey: MPXTYZZFIJTPPA-KMDNQYDPSA-N
• XLogP: 4.02
• TPSA: 216.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 162967062) is [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](OC(C)=O)[C@H](O[C@H]4C[C@@H]5[C@H]6CC=C7C[C@H](O)CC[C@]7(C)[C@H]6CC[C@@]5(C)[C@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@H](O)[C@H]2O)cc1.

What is the InChIKey of [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is MPXTYZZFIJTPPA-KMDNQYDPSA-N. The full InChI is InChI=1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3/t25-,29-,31+,32+,33-,35+,36+,37+,38-,39-,40+,41+,43-,44+,45+,46-,47+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 873.05 g/mol, XLogP of 4.02, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 162967062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).