[6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

C68H122O10 — CID 145284386

About [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

[6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate (PubChem CID 145284386) has the molecular formula C68H122O10 and a molecular weight of 1099.71 g/mol. Its IUPAC name is [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• PubChem CID: 145284386
• Molecular Formula: C68H122O10
• Molecular Weight: 1099.71 g/mol
• Exact Mass: 1098.90
• IUPAC Name: [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC2C4(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC23C)C(O)C(O)C1O
• InChI: InChI=1S/C68H122O10/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(70)75-49-53-60(72)61(73)62(74)63(76-53)78-68(10,44-37-38-50(3)4)51-41-46-67(9)59(51)52(69)48-55-65(7)45-43-56(64(5,6)54(65)42-47-66(55,67)8)77-58(71)40-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h38,51-56,59-63,69,72-74H,11-37,39-49H2,1-10H3
• InChIKey: IWDXRWFETMSLDK-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.71
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

The IUPAC name of [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate (CID 145284386) is [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

The canonical SMILES for [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1OC(OC(C)(CCC=C(C)C)C2CCC3(C)C2C(O)CC2C4(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC23C)C(O)C(O)C1O.

What is the InChIKey of [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

The InChIKey is IWDXRWFETMSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H122O10/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(70)75-49-53-60(72)61(73)62(74)63(76-53)78-68(10,44-37-38-50(3)4)51-41-46-67(9)59(51)52(69)48-55-65(7)45-43-56(64(5,6)54(65)42-47-66(55,67)8)77-58(71)40-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h38,51-56,59-63,69,72-74H,11-37,39-49H2,1-10H3.

What are the key properties of [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

[6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate has a molecular weight of 1099.71 g/mol, XLogP of 16.39, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-hexadecanoyloxy-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-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 145284386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).