(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone

C30H39N5O5 — CID 123917662

About (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (PubChem CID 123917662) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
• PubChem CID: 123917662
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)C(C)(C)C=Cc2ccc3cnc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C30H39N5O5/c1-17(2)25-26(36)32-18(3)27(37)35-13-7-8-23(34-35)28(38)40-19(4)24-15-22-14-20(9-10-21(22)16-31-24)11-12-30(5,6)29(39)33-25/h9-12,14-19,23,25,34H,7-8,13H2,1-6H3,(H,32,36)(H,33,39)/t18-,19+,23-,25-/m0/s1
• InChIKey: DDYRUFGKJYDHMT-IMVQFDEQSA-N
• XLogP: 3.03
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (CID 123917662) is (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C(C)(C)C=Cc2ccc3cnc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.

What is the InChIKey of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

The InChIKey is DDYRUFGKJYDHMT-IMVQFDEQSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-17(2)25-26(36)32-18(3)27(37)35-13-7-8-23(34-35)28(38)40-19(4)24-15-22-14-20(9-10-21(22)16-31-24)11-12-30(5,6)29(39)33-25/h9-12,14-19,23,25,34H,7-8,13H2,1-6H3,(H,32,36)(H,33,39)/t18-,19+,23-,25-/m0/s1.

What are the key properties of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone has a molecular weight of 549.67 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 123917662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).