1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene

C58H70O16 — CID 102174941

IUPAC1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene
SMILESCC12c3ccccc3C(C)(c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)c1cc3c(cc12)OCCOCCOCCOc1ccccc1OCCOCCOCCO3
InChIInChI=1S/C58H70O16/c1-57-43-9-3-4-10-44(43)58(2,47-41-55-53(39-45(47)57)71-35-27-63-19-15-59-23-31-67-49-11-5-7-13-51(49)69-33-25-61-17-21-65-29-37-73-55)48-42-56-54(40-46(48)57)72-36-28-64-20-16-60-24-32-68-50-12-6-8-14-52(50)70-34-26-62-18-22-66-30-38-74-56/h3-14,39-42H,15-38H2,1-2H3
InChIKeyJMPCXWLZLAEROH-UHFFFAOYSA-N
MW1023.18 g/mol
LogP7.61
Rot. Bonds

About 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene

1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene (PubChem CID 102174941) has the molecular formula C58H70O16 and a molecular weight of 1023.18 g/mol. Its IUPAC name is 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene.

Molecular Properties

Compound Name1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene
PubChem CID102174941
Molecular FormulaC58H70O16
Molecular Weight1023.18 g/mol
Exact Mass1022.47
IUPAC Name1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene
SMILESCC12c3ccccc3C(C)(c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)c1cc3c(cc12)OCCOCCOCCOc1ccccc1OCCOCCOCCO3
InChIInChI=1S/C58H70O16/c1-57-43-9-3-4-10-44(43)58(2,47-41-55-53(39-45(47)57)71-35-27-63-19-15-59-23-31-67-49-11-5-7-13-51(49)69-33-25-61-17-21-65-29-37-73-55)48-42-56-54(40-46(48)57)72-36-28-64-20-16-60-24-32-68-50-12-6-8-14-52(50)70-34-26-62-18-22-66-30-38-74-56/h3-14,39-42H,15-38H2,1-2H3
InChIKeyJMPCXWLZLAEROH-UHFFFAOYSA-N
XLogP7.61
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.18
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene?
The IUPAC name of 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene (CID 102174941) is 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene.
What is the SMILES notation for 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene?
The canonical SMILES for 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene is CC12c3ccccc3C(C)(c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)c1cc3c(cc12)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.
What is the InChIKey of 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene?
The InChIKey is JMPCXWLZLAEROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70O16/c1-57-43-9-3-4-10-44(43)58(2,47-41-55-53(39-45(47)57)71-35-27-63-19-15-59-23-31-67-49-11-5-7-13-51(49)69-33-25-61-17-21-65-29-37-73-55)48-42-56-54(40-46(48)57)72-36-28-64-20-16-60-24-32-68-50-12-6-8-14-52(50)70-34-26-62-18-22-66-30-38-74-56/h3-14,39-42H,15-38H2,1-2H3.
What are the key properties of 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene?
1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene has a molecular weight of 1023.18 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene is sourced from PubChem (CID 102174941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).