[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate

C62H92N4O12 — CID 44564210

IUPAC[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate
SMILESCCCCCCCCCCCCCCCC(=O)N1C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=NC12CCN(CC(C)C)CC2)C3=O
InChIInChI=1S/C62H92N4O12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-29-46(68)66-52-50(64-62(66)31-33-65(34-32-62)36-37(2)3)47-48-55(71)43(9)58-49(47)59(73)61(11,78-58)76-35-30-45(75-12)40(6)57(77-44(10)67)42(8)54(70)41(7)53(69)38(4)27-26-28-39(5)60(74)63-51(52)56(48)72/h26-28,30,35,37-38,40-42,45,53-54,57,69-71H,13-25,29,31-34,36H2,1-12H3,(H,63,74)/b27-26+,35-30+,39-28-/t38-,40+,41+,42+,45-,53-,54+,57+,61-/m0/s1
InChIKeyXFWLKISFKGKUTB-ZZOVXKQCSA-N
MW1085.43 g/mol
LogP10.34
Rot. Bonds18

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate (PubChem CID 44564210) has the molecular formula C62H92N4O12 and a molecular weight of 1085.43 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate.

Molecular Properties

Compound Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate
PubChem CID44564210
Molecular FormulaC62H92N4O12
Molecular Weight1085.43 g/mol
Exact Mass1084.67
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate
SMILESCCCCCCCCCCCCCCCC(=O)N1C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=NC12CCN(CC(C)C)CC2)C3=O
InChIInChI=1S/C62H92N4O12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-29-46(68)66-52-50(64-62(66)31-33-65(34-32-62)36-37(2)3)47-48-55(71)43(9)58-49(47)59(73)61(11,78-58)76-35-30-45(75-12)40(6)57(77-44(10)67)42(8)54(70)41(7)53(69)38(4)27-26-28-39(5)60(74)63-51(52)56(48)72/h26-28,30,35,37-38,40-42,45,53-54,57,69-71H,13-25,29,31-34,36H2,1-12H3,(H,63,74)/b27-26+,35-30+,39-28-/t38-,40+,41+,42+,45-,53-,54+,57+,61-/m0/s1
InChIKeyXFWLKISFKGKUTB-ZZOVXKQCSA-N
XLogP10.34
TPSA213.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.43
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate?
The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate (CID 44564210) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate.
What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate?
The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate is CCCCCCCCCCCCCCCC(=O)N1C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=NC12CCN(CC(C)C)CC2)C3=O.
What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate?
The InChIKey is XFWLKISFKGKUTB-ZZOVXKQCSA-N. The full InChI is InChI=1S/C62H92N4O12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-29-46(68)66-52-50(64-62(66)31-33-65(34-32-62)36-37(2)3)47-48-55(71)43(9)58-49(47)59(73)61(11,78-58)76-35-30-45(75-12)40(6)57(77-44(10)67)42(8)54(70)41(7)53(69)38(4)27-26-28-39(5)60(74)63-51(52)56(48)72/h26-28,30,35,37-38,40-42,45,53-54,57,69-71H,13-25,29,31-34,36H2,1-12H3,(H,63,74)/b27-26+,35-30+,39-28-/t38-,40+,41+,42+,45-,53-,54+,57+,61-/m0/s1.
What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate?
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate has a molecular weight of 1085.43 g/mol, XLogP of 10.34, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-hexadecanoyl-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate is sourced from PubChem (CID 44564210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).