(2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile

C30H36N6O5 — CID 138507273

About (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile

(2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile (PubChem CID 138507273) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile.

Molecular Properties

• Compound Name: (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
• PubChem CID: 138507273
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile
• SMILES: CC(C)[C@@H]1NC(=O)C(C)(C#N)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C30H36N6O5/c1-17(2)25-26(37)32-18(3)27(38)36-14-6-7-23(35-36)28(39)41-19(4)22-11-10-21-9-8-20(15-24(21)33-22)12-13-30(5,16-31)29(40)34-25/h8-13,15,17-19,23,25,35H,6-7,14H2,1-5H3,(H,32,37)(H,34,40)/b13-12+/t18-,19+,23?,25-,30?/m0/s1
• InChIKey: NMVRKDUTJWDBFI-LAHZRTDTSA-N
• XLogP: 2.54
• TPSA: 153.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?

The IUPAC name of (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile (CID 138507273) is (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile.

What is the SMILES notation for (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?

The canonical SMILES for (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile is CC(C)[C@@H]1NC(=O)C(C)(C#N)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)C2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?

The InChIKey is NMVRKDUTJWDBFI-LAHZRTDTSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-17(2)25-26(37)32-18(3)27(38)36-14-6-7-23(35-36)28(39)41-19(4)22-11-10-21-9-8-20(15-24(21)33-22)12-13-30(5,16-31)29(40)34-25/h8-13,15,17-19,23,25,35H,6-7,14H2,1-5H3,(H,32,37)(H,34,40)/b13-12+/t18-,19+,23?,25-,30?/m0/s1.

What are the key properties of (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile?

(2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile has a molecular weight of 560.66 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11S,14S,18E)-2,11,17-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17-carbonitrile is sourced from PubChem (CID 138507273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).