[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate

C48H68O14 — CID 132540047

About [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 132540047) has the molecular formula C48H68O14 and a molecular weight of 869.06 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 132540047
• Molecular Formula: C48H68O14
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.46
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)C(=O)CC[C@@H](C)CO)OC[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C48H68O14/c1-26(23-49)11-15-35(52)27(2)40-38(22-34-32-14-13-30-21-31(51)17-19-47(30,4)33(32)18-20-48(34,40)5)60-46-44(59-28(3)50)42(37(54)25-58-46)62-45-43(41(56)36(53)24-57-45)61-39(55)16-12-29-9-7-6-8-10-29/h6-10,12-13,16,26-27,31-34,36-38,40-46,49,51,53-54,56H,11,14-15,17-25H2,1-5H3/b16-12+/t26-,27-,31+,32-,33+,34+,36-,37+,38+,40+,41+,42+,43-,44-,45+,46+,47+,48+/m1/s1
• InChIKey: GLTYIRSNDHCHAH-SBNZOXFXSA-N
• XLogP: 4.27
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate (CID 132540047) is [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)C(=O)CC[C@@H](C)CO)OC[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is GLTYIRSNDHCHAH-SBNZOXFXSA-N. The full InChI is InChI=1S/C48H68O14/c1-26(23-49)11-15-35(52)27(2)40-38(22-34-32-14-13-30-21-31(51)17-19-47(30,4)33(32)18-20-48(34,40)5)60-46-44(59-28(3)50)42(37(54)25-58-46)62-45-43(41(56)36(53)24-57-45)61-39(55)16-12-29-9-7-6-8-10-29/h6-10,12-13,16,26-27,31-34,36-38,40-46,49,51,53-54,56H,11,14-15,17-25H2,1-5H3/b16-12+/t26-,27-,31+,32-,33+,34+,36-,37+,38+,40+,41+,42+,43-,44-,45+,46+,47+,48+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate?

[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 869.06 g/mol, XLogP of 4.27, 14 rotatable bonds, 5 hydrogen bond donors, and 14 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,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 132540047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).