[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

C61H92O9 — CID 11147424

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
SMILESCC1=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@H](O)C(C)(C)O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O
InChIInChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54+,56-,57+,58-,59+/m1/s1
InChIKeyBUNXUZXQWPTVHM-HCSLVYINSA-N
MW969.40 g/mol
LogP13.21
Rot. Bonds29

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate (PubChem CID 11147424) has the molecular formula C61H92O9 and a molecular weight of 969.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
PubChem CID11147424
Molecular FormulaC61H92O9
Molecular Weight969.40 g/mol
Exact Mass968.67
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
SMILESCC1=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@H](O)C(C)(C)O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O
InChIInChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54+,56-,57+,58-,59+/m1/s1
InChIKeyBUNXUZXQWPTVHM-HCSLVYINSA-N
XLogP13.21
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.40
LogP ≤ 513.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate (CID 11147424) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate is CC1=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@H](O)C(C)(C)O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
The InChIKey is BUNXUZXQWPTVHM-HCSLVYINSA-N. The full InChI is InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54+,56-,57+,58-,59+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate has a molecular weight of 969.40 g/mol, XLogP of 13.21, 29 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate is sourced from PubChem (CID 11147424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).