[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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

C49H64O16 — CID 53237696

IUPAC[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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
SMILESCOc1ccc(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)COC(=O)c4ccccc4)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C49H64O16/c1-26(23-59-43(55)28-9-7-6-8-10-28)49(57)38(22-35-33-16-13-30-21-31(51)17-19-47(30,3)34(33)18-20-48(35,49)4)63-46-42(62-27(2)50)40(37(53)25-61-46)65-45-41(39(54)36(52)24-60-45)64-44(56)29-11-14-32(58-5)15-12-29/h6-15,26,31,33-42,45-46,51-54,57H,16-25H2,1-5H3/t26-,31+,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,45+,46+,47+,48+,49-/m1/s1
InChIKeyBCDIEMIGOYNHFR-QSCSDMBGSA-N
MW909.03 g/mol
LogP3.88
Rot. Bonds12

About [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 53237696) has the molecular formula C49H64O16 and a molecular weight of 909.03 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 CID53237696
Molecular FormulaC49H64O16
Molecular Weight909.03 g/mol
Exact Mass908.42
IUPAC Name[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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
SMILESCOc1ccc(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)COC(=O)c4ccccc4)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C49H64O16/c1-26(23-59-43(55)28-9-7-6-8-10-28)49(57)38(22-35-33-16-13-30-21-31(51)17-19-47(30,3)34(33)18-20-48(35,49)4)63-46-42(62-27(2)50)40(37(53)25-61-46)65-45-41(39(54)36(52)24-60-45)64-44(56)29-11-14-32(58-5)15-12-29/h6-15,26,31,33-42,45-46,51-54,57H,16-25H2,1-5H3/t26-,31+,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,45+,46+,47+,48+,49-/m1/s1
InChIKeyBCDIEMIGOYNHFR-QSCSDMBGSA-N
XLogP3.88
TPSA226.20 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.03
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 53237696) is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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)COC(=O)c4ccccc4)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 BCDIEMIGOYNHFR-QSCSDMBGSA-N. The full InChI is InChI=1S/C49H64O16/c1-26(23-59-43(55)28-9-7-6-8-10-28)49(57)38(22-35-33-16-13-30-21-31(51)17-19-47(30,3)34(33)18-20-48(35,49)4)63-46-42(62-27(2)50)40(37(53)25-61-46)65-45-41(39(54)36(52)24-60-45)64-44(56)29-11-14-32(58-5)15-12-29/h6-15,26,31,33-42,45-46,51-54,57H,16-25H2,1-5H3/t26-,31+,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,45+,46+,47+,48+,49-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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?
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 909.03 g/mol, XLogP of 3.88, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-benzoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-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 53237696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).