(33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene

C35H19N5O — CID 174013234

About (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene

(33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene (PubChem CID 174013234) has the molecular formula C35H19N5O and a molecular weight of 525.57 g/mol. Its IUPAC name is (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene.

Molecular Properties

• Compound Name: (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene
• PubChem CID: 174013234
• Molecular Formula: C35H19N5O
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.16
• IUPAC Name: (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene
• SMILES: C1=Cc2c(n3c4cnccc4c4cc5oc6cc7c8ccncc8n8c9cnccc9c(c6c5c2c43)c78)/C=C\CC1
• InChI: InChI=1S/C35H19N5O/c1-2-4-6-24-20(5-3-1)30-32-28(13-22-18-7-10-36-15-25(18)39(24)34(22)30)41-29-14-23-19-8-11-37-16-26(19)40-27-17-38-12-9-21(27)31(33(29)32)35(23)40/h3-17H,1-2H2/b5-3?,6-4-
• InChIKey: WAIXVKOIDBCZID-CSRHXWDSSA-N
• XLogP: 8.74
• TPSA: 60.63 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene?

The IUPAC name of (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene (CID 174013234) is (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene.

What is the SMILES notation for (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene?

The canonical SMILES for (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene is C1=Cc2c(n3c4cnccc4c4cc5oc6cc7c8ccncc8n8c9cnccc9c(c6c5c2c43)c78)/C=C\CC1.

What is the InChIKey of (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene?

The InChIKey is WAIXVKOIDBCZID-CSRHXWDSSA-N. The full InChI is InChI=1S/C35H19N5O/c1-2-4-6-24-20(5-3-1)30-32-28(13-22-18-7-10-36-15-25(18)39(24)34(22)30)41-29-14-23-19-8-11-37-16-26(19)40-27-17-38-12-9-21(27)31(33(29)32)35(23)40/h3-17H,1-2H2/b5-3?,6-4-.

What are the key properties of (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene?

(33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene has a molecular weight of 525.57 g/mol, XLogP of 8.74, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (33Z)-21-oxa-8,11,14,28,31-pentazaundecacyclo[22.15.1.14,11.02,22.03,20.05,10.012,17.025,30.031,40.032,39.018,41]hentetraconta-1(40),2(22),3(20),4(41),5(10),6,8,12(17),13,15,18,23,25(30),26,28,32(39),33,37-octadecaene is sourced from PubChem (CID 174013234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).