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

C64H110O10 — CID 162423350

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

7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate (PubChem CID 162423350) has the molecular formula C64H110O10 and a molecular weight of 1039.57 g/mol. Its IUPAC name is 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate.

Molecular Properties

• Compound Name: 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate
• PubChem CID: 162423350
• Molecular Formula: C64H110O10
• Molecular Weight: 1039.57 g/mol
• Exact Mass: 1038.81
• IUPAC Name: 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCC(C)C(=O)OCOC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C64H110O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-59(66)70-47-54(48-71-60(67)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)74-61(68)45-50(3)35-36-51(4)62(69)73-49-72-58-40-39-56-55-38-37-52-46-53(65)41-43-63(52,5)57(55)42-44-64(56,58)6/h46,50-51,54-58H,7-45,47-49H2,1-6H3/t50?,51?,55-,56-,57-,58?,63-,64-/m0/s1
• InChIKey: LFZFENMCWMMYGZ-HQTXNOKYSA-N
• XLogP: 16.81
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.57
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate (CID 162423350) is 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate.

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

The canonical SMILES for 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CCC(C)C(=O)OCOC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is LFZFENMCWMMYGZ-HQTXNOKYSA-N. The full InChI is InChI=1S/C64H110O10/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-59(66)70-47-54(48-71-60(67)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)74-61(68)45-50(3)35-36-51(4)62(69)73-49-72-58-40-39-56-55-38-37-52-46-53(65)41-43-63(52,5)57(55)42-44-64(56,58)6/h46,50-51,54-58H,7-45,47-49H2,1-6H3/t50?,51?,55-,56-,57-,58?,63-,64-/m0/s1.

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

7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate has a molecular weight of 1039.57 g/mol, XLogP of 16.81, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl] 2,5-dimethylheptanedioate is sourced from PubChem (CID 162423350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).