10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate

C68H120O9 — CID 159427518

About 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate

10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate (PubChem CID 159427518) has the molecular formula C68H120O9 and a molecular weight of 1081.70 g/mol. Its IUPAC name is 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate.

Molecular Properties

• Compound Name: 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate
• PubChem CID: 159427518
• Molecular Formula: C68H120O9
• Molecular Weight: 1081.70 g/mol
• Exact Mass: 1080.89
• IUPAC Name: 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)(C)CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C68H120O9/c1-8-10-12-14-16-18-20-22-24-26-28-31-35-39-62(70)74-52-57(53-75-63(71)40-36-32-29-27-25-23-21-19-17-15-13-11-9-2)77-65(73)66(4,5)48-38-34-30-33-37-41-64(72)76-56-46-49-67(6)55(51-56)42-43-58-60-45-44-59(54(3)69)68(60,7)50-47-61(58)67/h55-61H,8-53H2,1-7H3/t55-,56+,58-,59+,60-,61-,67-,68+/m0/s1
• InChIKey: LQOBSRWIJPCYRO-QIBONATASA-N
• XLogP: 18.86
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.70
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate?

The IUPAC name of 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate (CID 159427518) is 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate.

What is the SMILES notation for 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate?

The canonical SMILES for 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)(C)CCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.

What is the InChIKey of 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate?

The InChIKey is LQOBSRWIJPCYRO-QIBONATASA-N. The full InChI is InChI=1S/C68H120O9/c1-8-10-12-14-16-18-20-22-24-26-28-31-35-39-62(70)74-52-57(53-75-63(71)40-36-32-29-27-25-23-21-19-17-15-13-11-9-2)77-65(73)66(4,5)48-38-34-30-33-37-41-64(72)76-56-46-49-67(6)55(51-56)42-43-58-60-45-44-59(54(3)69)68(60,7)50-47-61(58)67/h55-61H,8-53H2,1-7H3/t55-,56+,58-,59+,60-,61-,67-,68+/m0/s1.

What are the key properties of 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate?

10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate has a molecular weight of 1081.70 g/mol, XLogP of 18.86, 44 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,2-dimethyldecanedioate is sourced from PubChem (CID 159427518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).