[17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

C62H112O5 — CID 145284389

About [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

[17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate (PubChem CID 145284389) has the molecular formula C62H112O5 and a molecular weight of 937.57 g/mol. Its IUPAC name is [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• PubChem CID: 145284389
• Molecular Formula: C62H112O5
• Molecular Weight: 937.57 g/mol
• Exact Mass: 936.85
• IUPAC Name: [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C2C(C(C)(CCC=C(C)C)OC(=O)CCCCCCCCCCCCCCC)CCC23C)C1(C)C
• InChI: InChI=1S/C62H112O5/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-39-55(64)66-54-43-45-59(7)52(58(54,5)6)42-47-60(8)53(59)48-51(63)57-50(41-46-61(57,60)9)62(10,44-37-38-49(3)4)67-56(65)40-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h38,50-54,57,63H,11-37,39-48H2,1-10H3
• InChIKey: HERQAKRFBPZLET-UHFFFAOYSA-N
• XLogP: 18.57
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.57
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?

The IUPAC name of [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate (CID 145284389) is [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate.

What is the SMILES notation for [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?

The canonical SMILES for [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C2C(C(C)(CCC=C(C)C)OC(=O)CCCCCCCCCCCCCCC)CCC23C)C1(C)C.

What is the InChIKey of [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?

The InChIKey is HERQAKRFBPZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H112O5/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-39-55(64)66-54-43-45-59(7)52(58(54,5)6)42-47-60(8)53(59)48-51(63)57-50(41-46-61(57,60)9)62(10,44-37-38-49(3)4)67-56(65)40-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h38,50-54,57,63H,11-37,39-48H2,1-10H3.

What are the key properties of [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?

[17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate has a molecular weight of 937.57 g/mol, XLogP of 18.57, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(2-hexadecanoyloxy-6-methylhept-5-en-2-yl)-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 145284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).