dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate

C48H48O24 — CID 10328650

IUPACdodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2[C@H](C=C1)[C@@]1(C(=O)OC)[C@H]3[C@H]([C@]4(C(=O)OC)[C@@H]5[C@@H]([C@@]6(C(=O)OC)[C@H]7[C@@H]([C@@]56C(=O)OC)[C@]5(C(=O)OC)[C@H]6C(C(=O)OC)=C(C(=O)OC)[C@H]6[C@]75C(=O)OC)[C@]34C(=O)OC)[C@@]21C(=O)OC
InChIInChI=1S/C48H48O24/c1-61-29(49)15-13-14-16-20(17(15)30(50)62-2)42(34(54)66-6)24-23(41(16,42)33(53)65-5)45(37(57)69-9)27-28(46(24,45)38(58)70-10)48(40(60)72-12)26-25(47(27,48)39(59)71-11)43(35(55)67-7)21-18(31(51)63-3)19(32(52)64-4)22(21)44(26,43)36(56)68-8/h13-14,16,20-28H,1-12H3/t16-,20-,21+,22-,23+,24-,25-,26+,27+,28-,41-,42+,43+,44-,45-,46+,47+,48-/m0/s1
InChIKeyZQWVMECYKIISNK-VPJYMFJJSA-N
MW1008.89 g/mol
LogP-1.60
Rot. Bonds12

About dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate

dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate (PubChem CID 10328650) has the molecular formula C48H48O24 and a molecular weight of 1008.89 g/mol. Its IUPAC name is dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate.

Molecular Properties

Compound Namedodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
PubChem CID10328650
Molecular FormulaC48H48O24
Molecular Weight1008.89 g/mol
Exact Mass1008.25
IUPAC Namedodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2[C@H](C=C1)[C@@]1(C(=O)OC)[C@H]3[C@H]([C@]4(C(=O)OC)[C@@H]5[C@@H]([C@@]6(C(=O)OC)[C@H]7[C@@H]([C@@]56C(=O)OC)[C@]5(C(=O)OC)[C@H]6C(C(=O)OC)=C(C(=O)OC)[C@H]6[C@]75C(=O)OC)[C@]34C(=O)OC)[C@@]21C(=O)OC
InChIInChI=1S/C48H48O24/c1-61-29(49)15-13-14-16-20(17(15)30(50)62-2)42(34(54)66-6)24-23(41(16,42)33(53)65-5)45(37(57)69-9)27-28(46(24,45)38(58)70-10)48(40(60)72-12)26-25(47(27,48)39(59)71-11)43(35(55)67-7)21-18(31(51)63-3)19(32(52)64-4)22(21)44(26,43)36(56)68-8/h13-14,16,20-28H,1-12H3/t16-,20-,21+,22-,23+,24-,25-,26+,27+,28-,41-,42+,43+,44-,45-,46+,47+,48-/m0/s1
InChIKeyZQWVMECYKIISNK-VPJYMFJJSA-N
XLogP-1.60
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.89
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
The IUPAC name of dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate (CID 10328650) is dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate.
What is the SMILES notation for dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
The canonical SMILES for dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2[C@H](C=C1)[C@@]1(C(=O)OC)[C@H]3[C@H]([C@]4(C(=O)OC)[C@@H]5[C@@H]([C@@]6(C(=O)OC)[C@H]7[C@@H]([C@@]56C(=O)OC)[C@]5(C(=O)OC)[C@H]6C(C(=O)OC)=C(C(=O)OC)[C@H]6[C@]75C(=O)OC)[C@]34C(=O)OC)[C@@]21C(=O)OC.
What is the InChIKey of dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
The InChIKey is ZQWVMECYKIISNK-VPJYMFJJSA-N. The full InChI is InChI=1S/C48H48O24/c1-61-29(49)15-13-14-16-20(17(15)30(50)62-2)42(34(54)66-6)24-23(41(16,42)33(53)65-5)45(37(57)69-9)27-28(46(24,45)38(58)70-10)48(40(60)72-12)26-25(47(27,48)39(59)71-11)43(35(55)67-7)21-18(31(51)63-3)19(32(52)64-4)22(21)44(26,43)36(56)68-8/h13-14,16,20-28H,1-12H3/t16-,20-,21+,22-,23+,24-,25-,26+,27+,28-,41-,42+,43+,44-,45-,46+,47+,48-/m0/s1.
What are the key properties of dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate has a molecular weight of 1008.89 g/mol, XLogP of -1.60, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dodecamethyl (1R,2R,3S,4S,5S,6S,9R,10R,11R,12R,13S,14S,15S,16S,17S,22S,23R,24R)-decacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22]tetracosa-7,18,20-triene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate is sourced from PubChem (CID 10328650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).