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

C50H66O17 — CID 53237921

IUPAC[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H](C)[C@@]2(O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIInChI=1S/C50H66O17/c1-26(23-61-44(56)28-7-12-32(59-5)13-8-28)50(58)39(22-36-34-16-11-30-21-31(52)17-19-48(30,3)35(34)18-20-49(36,50)4)65-47-43(64-27(2)51)41(38(54)25-63-47)67-46-42(40(55)37(53)24-62-46)66-45(57)29-9-14-33(60-6)15-10-29/h7-15,26,31,34-43,46-47,52-55,58H,16-25H2,1-6H3/t26-,31+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,46+,47+,48+,49+,50-/m1/s1
InChIKeyKPIGOJGTZHAAJN-VCPZNFROSA-N
MW939.06 g/mol
LogP3.88
Rot. Bonds13

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

[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate (PubChem CID 53237921) has the molecular formula C50H66O17 and a molecular weight of 939.06 g/mol. Its IUPAC name is [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate
PubChem CID53237921
Molecular FormulaC50H66O17
Molecular Weight939.06 g/mol
Exact Mass938.43
IUPAC Name[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H](C)[C@@]2(O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1
InChIInChI=1S/C50H66O17/c1-26(23-61-44(56)28-7-12-32(59-5)13-8-28)50(58)39(22-36-34-16-11-30-21-31(52)17-19-48(30,3)35(34)18-20-49(36,50)4)65-47-43(64-27(2)51)41(38(54)25-63-47)67-46-42(40(55)37(53)24-62-46)66-45(57)29-9-14-33(60-6)15-10-29/h7-15,26,31,34-43,46-47,52-55,58H,16-25H2,1-6H3/t26-,31+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,46+,47+,48+,49+,50-/m1/s1
InChIKeyKPIGOJGTZHAAJN-VCPZNFROSA-N
XLogP3.88
TPSA235.43 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.06
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate?
The IUPAC name of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate (CID 53237921) is [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate.
What is the SMILES notation for [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate?
The canonical SMILES for [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate is COc1ccc(C(=O)OC[C@@H](C)[C@@]2(O)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)cc4)[C@H]3OC(C)=O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1.
What is the InChIKey of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate?
The InChIKey is KPIGOJGTZHAAJN-VCPZNFROSA-N. The full InChI is InChI=1S/C50H66O17/c1-26(23-61-44(56)28-7-12-32(59-5)13-8-28)50(58)39(22-36-34-16-11-30-21-31(52)17-19-48(30,3)35(34)18-20-49(36,50)4)65-47-43(64-27(2)51)41(38(54)25-63-47)67-46-42(40(55)37(53)24-62-46)66-45(57)29-9-14-33(60-6)15-10-29/h7-15,26,31,34-43,46-47,52-55,58H,16-25H2,1-6H3/t26-,31+,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,46+,47+,48+,49+,50-/m1/s1.
What are the key properties of [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate?
[(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate has a molecular weight of 939.06 g/mol, XLogP of 3.88, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methoxybenzoate is sourced from PubChem (CID 53237921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).