11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene

C29H22N4O5S2 — CID 102264709

IUPAC11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene
SMILESCSc1nc2cc(n1)Oc1cc(C)cc(c1)Oc1cc(nc(SC)n1)Oc1cccc(c1)Oc1cccc(c1)O2
InChIInChI=1S/C29H22N4O5S2/c1-17-10-22-14-23(11-17)38-27-16-25(31-29(33-27)40-3)36-21-9-5-7-19(13-21)34-18-6-4-8-20(12-18)35-24-15-26(37-22)32-28(30-24)39-2/h4-16H,1-3H3
InChIKeyOQNCMJAUHTXFRT-UHFFFAOYSA-N
MW570.65 g/mol
LogP8.29
Rot. Bonds2

About 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene

11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene (PubChem CID 102264709) has the molecular formula C29H22N4O5S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene.

Molecular Properties

Compound Name11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene
PubChem CID102264709
Molecular FormulaC29H22N4O5S2
Molecular Weight570.65 g/mol
Exact Mass570.10
IUPAC Name11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene
SMILESCSc1nc2cc(n1)Oc1cc(C)cc(c1)Oc1cc(nc(SC)n1)Oc1cccc(c1)Oc1cccc(c1)O2
InChIInChI=1S/C29H22N4O5S2/c1-17-10-22-14-23(11-17)38-27-16-25(31-29(33-27)40-3)36-21-9-5-7-19(13-21)34-18-6-4-8-20(12-18)35-24-15-26(37-22)32-28(30-24)39-2/h4-16H,1-3H3
InChIKeyOQNCMJAUHTXFRT-UHFFFAOYSA-N
XLogP8.29
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene?
The IUPAC name of 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene (CID 102264709) is 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene.
What is the SMILES notation for 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene?
The canonical SMILES for 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene is CSc1nc2cc(n1)Oc1cc(C)cc(c1)Oc1cc(nc(SC)n1)Oc1cccc(c1)Oc1cccc(c1)O2.
What is the InChIKey of 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene?
The InChIKey is OQNCMJAUHTXFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O5S2/c1-17-10-22-14-23(11-17)38-27-16-25(31-29(33-27)40-3)36-21-9-5-7-19(13-21)34-18-6-4-8-20(12-18)35-24-15-26(37-22)32-28(30-24)39-2/h4-16H,1-3H3.
What are the key properties of 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene?
11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene has a molecular weight of 570.65 g/mol, XLogP of 8.29, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene is sourced from PubChem (CID 102264709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).