[6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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

C68H122O11 — CID 145284384

About [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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-6,12-dihydroxy-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 145284384) has the molecular formula C68H122O11 and a molecular weight of 1115.71 g/mol. Its IUPAC name is [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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-6,12-dihydroxy-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: 145284384
• Molecular Formula: C68H122O11
• Molecular Weight: 1115.71 g/mol
• Exact Mass: 1114.90
• IUPAC Name: [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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)C4C(O)CC23C)C(O)C(O)C1O
• InChI: InChI=1S/C68H122O11/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-39-56(71)76-48-53-59(73)60(74)61(75)63(77-53)79-68(10,43-37-38-49(3)4)50-41-45-66(8)58(50)51(69)46-54-65(7)44-42-55(64(5,6)62(65)52(70)47-67(54,66)9)78-57(72)40-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h38,50-55,58-63,69-70,73-75H,11-37,39-48H2,1-10H3
• InChIKey: CFLCPJHKVGPNJN-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.71
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-6,12-dihydroxy-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-6,12-dihydroxy-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 145284384) is [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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-6,12-dihydroxy-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-6,12-dihydroxy-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)C4C(O)CC23C)C(O)C(O)C1O.

What is the InChIKey of [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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 CFLCPJHKVGPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H122O11/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-39-56(71)76-48-53-59(73)60(74)61(75)63(77-53)79-68(10,43-37-38-49(3)4)50-41-45-66(8)58(50)51(69)46-54-65(7)44-42-55(64(5,6)62(65)52(70)47-67(54,66)9)78-57(72)40-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h38,50-55,58-63,69-70,73-75H,11-37,39-48H2,1-10H3.

What are the key properties of [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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-6,12-dihydroxy-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 1115.71 g/mol, XLogP of 15.36, 37 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(3-hexadecanoyloxy-6,12-dihydroxy-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 145284384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).