2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene

C90H138N6O12 — CID 102323186

IUPAC2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene
SMILESc1cc2nc(c1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCO2
InChIInChI=1S/C90H138N6O12/c1-2-14-26-38-68-98-80-56-50-58-82(92-80)100-70-40-28-16-5-6-18-30-42-72-102-84-60-52-62-86(94-84)104-74-44-32-20-9-10-22-34-46-76-106-88-64-54-66-90(96-88)108-78-48-36-24-12-11-23-35-47-77-107-89-65-53-63-87(95-89)105-75-45-33-21-8-7-19-31-43-73-103-85-61-51-59-83(93-85)101-71-41-29-17-4-3-15-27-39-69-99-81-57-49-55-79(91-81)97-67-37-25-13-1/h49-66H,1-48,67-78H2
InChIKeyNCQRJNGOIWONMN-UHFFFAOYSA-N
MW1496.12 g/mol
LogP23.84
Rot. Bonds

About 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene

2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene (PubChem CID 102323186) has the molecular formula C90H138N6O12 and a molecular weight of 1496.12 g/mol. Its IUPAC name is 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene.

Molecular Properties

Compound Name2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene
PubChem CID102323186
Molecular FormulaC90H138N6O12
Molecular Weight1496.12 g/mol
Exact Mass1495.04
IUPAC Name2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene
SMILESc1cc2nc(c1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCO2
InChIInChI=1S/C90H138N6O12/c1-2-14-26-38-68-98-80-56-50-58-82(92-80)100-70-40-28-16-5-6-18-30-42-72-102-84-60-52-62-86(94-84)104-74-44-32-20-9-10-22-34-46-76-106-88-64-54-66-90(96-88)108-78-48-36-24-12-11-23-35-47-77-107-89-65-53-63-87(95-89)105-75-45-33-21-8-7-19-31-43-73-103-85-61-51-59-83(93-85)101-71-41-29-17-4-3-15-27-39-69-99-81-57-49-55-79(91-81)97-67-37-25-13-1/h49-66H,1-48,67-78H2
InChIKeyNCQRJNGOIWONMN-UHFFFAOYSA-N
XLogP23.84
TPSA188.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.12
LogP ≤ 523.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene?
The IUPAC name of 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene (CID 102323186) is 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene.
What is the SMILES notation for 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene?
The canonical SMILES for 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene is c1cc2nc(c1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCO2.
What is the InChIKey of 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene?
The InChIKey is NCQRJNGOIWONMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H138N6O12/c1-2-14-26-38-68-98-80-56-50-58-82(92-80)100-70-40-28-16-5-6-18-30-42-72-102-84-60-52-62-86(94-84)104-74-44-32-20-9-10-22-34-46-76-106-88-64-54-66-90(96-88)108-78-48-36-24-12-11-23-35-47-77-107-89-65-53-63-87(95-89)105-75-45-33-21-8-7-19-31-43-73-103-85-61-51-59-83(93-85)101-71-41-29-17-4-3-15-27-39-69-99-81-57-49-55-79(91-81)97-67-37-25-13-1/h49-66H,1-48,67-78H2.
What are the key properties of 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene?
2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene has a molecular weight of 1496.12 g/mol, XLogP of 23.84, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13,19,30,36,47,53,64,70,81,87,98-dodecaoxa-3a,4a,5a,6a,7a,8a-hexazaheptacyclo[97.3.1.114,18.131,35.148,52.165,69.182,86]octahecta-a(99),1(3a),1a(2a),4a(86),5a(69),6a(48),7a(31),8a(14),15,17,32,34,49,51,65,67,82,84-octadecaene is sourced from PubChem (CID 102323186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).