1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate

C65H110O11 — CID 162423338

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate (PubChem CID 162423338) has the molecular formula C65H110O11 and a molecular weight of 1067.58 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate
• PubChem CID: 162423338
• Molecular Formula: C65H110O11
• Molecular Weight: 1067.58 g/mol
• Exact Mass: 1066.80
• IUPAC Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)OCCCCC(=O)OC1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C65H110O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-59(67)73-49-54(50-74-60(68)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)75-63(71)47-51(3)46-62(70)72-45-33-32-36-61(69)76-58-40-39-56-55-38-37-52-48-53(66)41-43-64(52,4)57(55)42-44-65(56,58)5/h48,51,54-58H,6-47,49-50H2,1-5H3/t51?,55-,56-,57-,58?,64-,65-/m0/s1
• InChIKey: YFLCPWPIJMJBJE-BTJNVZGKSA-N
• XLogP: 16.52
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.58
LogP ≤ 5	16.52
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] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate?

The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate (CID 162423338) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate.

What is the SMILES notation for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate?

The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)OCCCCC(=O)OC1CC[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] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate?

The InChIKey is YFLCPWPIJMJBJE-BTJNVZGKSA-N. The full InChI is InChI=1S/C65H110O11/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-59(67)73-49-54(50-74-60(68)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2)75-63(71)47-51(3)46-62(70)72-45-33-32-36-61(69)76-58-40-39-56-55-38-37-52-48-53(66)41-43-64(52,4)57(55)42-44-65(56,58)5/h48,51,54-58H,6-47,49-50H2,1-5H3/t51?,55-,56-,57-,58?,64-,65-/m0/s1.

What are the key properties of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate?

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate has a molecular weight of 1067.58 g/mol, XLogP of 16.52, 43 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] 5-O-[5-[[(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]oxy]-5-oxopentyl] 3-methylpentanedioate is sourced from PubChem (CID 162423338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).