[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C39H54O13 — CID 10897900

About [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 10897900) has the molecular formula C39H54O13 and a molecular weight of 730.85 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-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-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 10897900
• Molecular Formula: C39H54O13
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.36
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-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]4CC[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]45C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C39H54O13/c1-20(40)49-34-32(52-36-33(31(44)28(42)18-47-36)51-35(45)21-5-8-24(46-4)9-6-21)29(43)19-48-37(34)50-30-12-11-26-25-10-7-22-17-23(41)13-15-38(22,2)27(25)14-16-39(26,30)3/h5-9,23,25-34,36-37,41-44H,10-19H2,1-4H3/t23-,25-,26-,27-,28+,29-,30-,31-,32-,33+,34+,36-,37-,38-,39-/m0/s1
• InChIKey: OZYRKMNTSNHMMS-PJVYYVLVSA-N
• XLogP: 3.04
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-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-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 10897900) is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-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-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-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-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-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]4CC[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]45C)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-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is OZYRKMNTSNHMMS-PJVYYVLVSA-N. The full InChI is InChI=1S/C39H54O13/c1-20(40)49-34-32(52-36-33(31(44)28(42)18-47-36)51-35(45)21-5-8-24(46-4)9-6-21)29(43)19-48-37(34)50-30-12-11-26-25-10-7-22-17-23(41)13-15-38(22,2)27(25)14-16-39(26,30)3/h5-9,23,25-34,36-37,41-44H,10-19H2,1-4H3/t23-,25-,26-,27-,28+,29-,30-,31-,32-,33+,34+,36-,37-,38-,39-/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 730.85 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 10897900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).