17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene

C39H27NO2 — CID 138502126

About 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene

17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene (PubChem CID 138502126) has the molecular formula C39H27NO2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene.

Molecular Properties

• Compound Name: 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene
• PubChem CID: 138502126
• Molecular Formula: C39H27NO2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.20
• IUPAC Name: 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene
• SMILES: CC1=C(c2cc3c4ccc5c6ccccc6oc5c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)[C@@H](C)C(C)C=C1
• InChI: InChI=1S/C39H27NO2/c1-20-12-13-21(2)34(22(20)3)23-18-30-26-14-16-28-24-8-4-6-10-32(24)41-38(28)36(26)40-35(30)31(19-23)27-15-17-29-25-9-5-7-11-33(25)42-39(29)37(27)40/h4-20,22H,1-3H3/t20?,22-/m0/s1
• InChIKey: UXBOQQVYCGOERO-IAXKEJLGSA-N
• XLogP: 11.25
• TPSA: 30.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene?

The IUPAC name of 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene (CID 138502126) is 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene.

What is the SMILES notation for 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene?

The canonical SMILES for 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene is CC1=C(c2cc3c4ccc5c6ccccc6oc5c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)[C@@H](C)C(C)C=C1.

What is the InChIKey of 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene?

The InChIKey is UXBOQQVYCGOERO-IAXKEJLGSA-N. The full InChI is InChI=1S/C39H27NO2/c1-20-12-13-21(2)34(22(20)3)23-18-30-26-14-16-28-24-8-4-6-10-32(24)41-38(28)36(26)40-35(30)31(19-23)27-15-17-29-25-9-5-7-11-33(25)42-39(29)37(27)40/h4-20,22H,1-3H3/t20?,22-/m0/s1.

What are the key properties of 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene?

17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene has a molecular weight of 541.65 g/mol, XLogP of 11.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(6S)-2,5,6-trimethylcyclohexa-1,3-dien-1-yl]-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene is sourced from PubChem (CID 138502126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).