[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate

C52H92O4 — CID 53304627

About [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate (PubChem CID 53304627) has the molecular formula C52H92O4 and a molecular weight of 781.30 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate
• PubChem CID: 53304627
• Molecular Formula: C52H92O4
• Molecular Weight: 781.30 g/mol
• Exact Mass: 780.70
• IUPAC Name: [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C52H92O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-45(54)55-44-33-36-49(6)42(48(44,4)5)32-38-50(7)43(49)39-41(53)46-40(31-37-51(46,50)8)52(9)35-29-34-47(2,3)56-52/h17-18,40-44,46,53H,10-16,19-39H2,1-9H3/b18-17+/t40-,41+,42-,43+,44-,46-,49-,50+,51+,52+/m0/s1
• InChIKey: RIXAZVZENHIZJK-XCGWIGQKSA-N
• XLogP: 14.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.30
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate?

The IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate (CID 53304627) is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate?

The canonical SMILES for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate?

The InChIKey is RIXAZVZENHIZJK-XCGWIGQKSA-N. The full InChI is InChI=1S/C52H92O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-45(54)55-44-33-36-49(6)42(48(44,4)5)32-38-50(7)43(49)39-41(53)46-40(31-37-51(46,50)8)52(9)35-29-34-47(2,3)56-52/h17-18,40-44,46,53H,10-16,19-39H2,1-9H3/b18-17+/t40-,41+,42-,43+,44-,46-,49-,50+,51+,52+/m0/s1.

What are the key properties of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate?

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate has a molecular weight of 781.30 g/mol, XLogP of 14.89, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate is sourced from PubChem (CID 53304627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).