dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate

C48H48O24 — CID 11766515

IUPACdodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
SMILESCOC(=O)C1=C[C@H]2[C@@H]3[C@H]([C@@]12C(=O)OC)[C@@]1(C(=O)OC)[C@H]2[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@]24C(=O)OC)[C@@]31C(=O)OC
InChIInChI=1S/C48H48O24/c1-61-28(49)15-13-14-18-21(40(14,15)31(52)64-4)44(35(56)68-8)25-24(41(18,44)32(53)65-5)47(38(59)71-11)26-27(48(25,47)39(60)72-12)46(37(58)70-10)23-22(45(26,46)36(57)69-9)42(33(54)66-6)19-16(29(50)62-2)17(30(51)63-3)20(19)43(23,42)34(55)67-7/h13-14,18-27H,1-12H3/t14-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-,40-,41+,42-,43+,44-,45-,46+,47+,48-/m0/s1
InChIKeyBPWMVBUGQHWBCH-FZNVXAOUSA-N
MW1008.89 g/mol
LogP-1.91
Rot. Bonds12

About dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate

dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate (PubChem CID 11766515) has the molecular formula C48H48O24 and a molecular weight of 1008.89 g/mol. Its IUPAC name is dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate.

Molecular Properties

Compound Namedodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
PubChem CID11766515
Molecular FormulaC48H48O24
Molecular Weight1008.89 g/mol
Exact Mass1008.25
IUPAC Namedodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate
SMILESCOC(=O)C1=C[C@H]2[C@@H]3[C@H]([C@@]12C(=O)OC)[C@@]1(C(=O)OC)[C@H]2[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@]24C(=O)OC)[C@@]31C(=O)OC
InChIInChI=1S/C48H48O24/c1-61-28(49)15-13-14-18-21(40(14,15)31(52)64-4)44(35(56)68-8)25-24(41(18,44)32(53)65-5)47(38(59)71-11)26-27(48(25,47)39(60)72-12)46(37(58)70-10)23-22(45(26,46)36(57)69-9)42(33(54)66-6)19-16(29(50)62-2)17(30(51)63-3)20(19)43(23,42)34(55)67-7/h13-14,18-27H,1-12H3/t14-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-,40-,41+,42-,43+,44-,45-,46+,47+,48-/m0/s1
InChIKeyBPWMVBUGQHWBCH-FZNVXAOUSA-N
XLogP-1.91
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 ≤ 5-1.91
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 (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-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 (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
The IUPAC name of dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate (CID 11766515) is dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate.
What is the SMILES notation for dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
The canonical SMILES for dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate is COC(=O)C1=C[C@H]2[C@@H]3[C@H]([C@@]12C(=O)OC)[C@@]1(C(=O)OC)[C@H]2[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@]24C(=O)OC)[C@@]31C(=O)OC.
What is the InChIKey of dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
The InChIKey is BPWMVBUGQHWBCH-FZNVXAOUSA-N. The full InChI is InChI=1S/C48H48O24/c1-61-28(49)15-13-14-18-21(40(14,15)31(52)64-4)44(35(56)68-8)25-24(41(18,44)32(53)65-5)47(38(59)71-11)26-27(48(25,47)39(60)72-12)46(37(58)70-10)23-22(45(26,46)36(57)69-9)42(33(54)66-6)19-16(29(50)62-2)17(30(51)63-3)20(19)43(23,42)34(55)67-7/h13-14,18-27H,1-12H3/t14-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-,40-,41+,42-,43+,44-,45-,46+,47+,48-/m0/s1.
What are the key properties of dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate?
dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate has a molecular weight of 1008.89 g/mol, XLogP of -1.91, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dodecamethyl (1S,2S,3R,4R,5R,6R,9S,10S,11S,12S,13R,14R,15R,16R,17R,18R,21S,22R,23S,24S)-undecacyclo[12.10.0.02,13.03,12.04,11.05,10.06,9.015,24.016,23.017,22.018,21]tetracosa-7,19-diene-1,3,5,7,8,10,12,14,16,18,19,23-dodecacarboxylate is sourced from PubChem (CID 11766515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).