[(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

C50H72O7 — CID 162887225

About [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

[(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate (PubChem CID 162887225) has the molecular formula C50H72O7 and a molecular weight of 785.12 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
• PubChem CID: 162887225
• Molecular Formula: C50H72O7
• Molecular Weight: 785.12 g/mol
• Exact Mass: 784.53
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
• SMILES: CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C50H72O7/c1-12-20-44(51)55-35-43-45(52)46(53)47(54)48(56-43)57-50(10,11)34-18-29-39(5)27-16-26-38(4)25-15-23-36(2)21-13-14-22-37(3)24-17-28-40(6)31-32-42-41(7)30-19-33-49(42,8)9/h13-18,21-29,31-32,43,45-48,52-54H,12,19-20,30,33-35H2,1-11H3/b14-13+,23-15+,24-17+,26-16+,29-18+,32-31+,36-21+,37-22+,38-25+,39-27+,40-28+/t43-,45-,46+,47-,48+/m1/s1
• InChIKey: UKHARZZLNWFUKQ-IZZBVIQUSA-N
• XLogP: 10.92
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.12
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate (CID 162887225) is [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?

The InChIKey is UKHARZZLNWFUKQ-IZZBVIQUSA-N. The full InChI is InChI=1S/C50H72O7/c1-12-20-44(51)55-35-43-45(52)46(53)47(54)48(56-43)57-50(10,11)34-18-29-39(5)27-16-26-38(4)25-15-23-36(2)21-13-14-22-37(3)24-17-28-40(6)31-32-42-41(7)30-19-33-49(42,8)9/h13-18,21-29,31-32,43,45-48,52-54H,12,19-20,30,33-35H2,1-11H3/b14-13+,23-15+,24-17+,26-16+,29-18+,32-31+,36-21+,37-22+,38-25+,39-27+,40-28+/t43-,45-,46+,47-,48+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?

[(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate has a molecular weight of 785.12 g/mol, XLogP of 10.92, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 162887225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).