1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate

C64H108O11 — CID 126702417

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate (PubChem CID 126702417) has the molecular formula C64H108O11 and a molecular weight of 1053.56 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate.

Molecular Properties

• Compound Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate
• PubChem CID: 126702417
• Molecular Formula: C64H108O11
• Molecular Weight: 1053.56 g/mol
• Exact Mass: 1052.79
• IUPAC Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CC(=O)OCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C64H108O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-58(66)72-48-53(49-73-59(67)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)74-62(70)50(3)46-61(69)71-45-33-32-36-60(68)75-57-40-39-55-54-38-37-51-47-52(65)41-43-63(51,4)56(54)42-44-64(55,57)5/h47,50,53-57H,6-46,48-49H2,1-5H3/t50?,54-,55-,56-,57-,63-,64-/m0/s1
• InChIKey: PGGDGQWJMLOQOD-IPMSHAMZSA-N
• XLogP: 16.13
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.56
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate?

The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate (CID 126702417) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate.

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

The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CC(=O)OCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate?

The InChIKey is PGGDGQWJMLOQOD-IPMSHAMZSA-N. The full InChI is InChI=1S/C64H108O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-58(66)72-48-53(49-73-59(67)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)74-62(70)50(3)46-61(69)71-45-33-32-36-60(68)75-57-40-39-55-54-38-37-51-47-52(65)41-43-63(51,4)56(54)42-44-64(55,57)5/h47,50,53-57H,6-46,48-49H2,1-5H3/t50?,54-,55-,56-,57-,63-,64-/m0/s1.

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

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate has a molecular weight of 1053.56 g/mol, XLogP of 16.13, 42 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 4-O-[5-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 2-methylbutanedioate is sourced from PubChem (CID 126702417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).