(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione

C30H42N6O3 — CID 123597188

About (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione

(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione (PubChem CID 123597188) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione.

Molecular Properties

• Compound Name: (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione
• PubChem CID: 123597188
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione
• SMILES: CC(C)[C@@H]1NCC(C)(C)C=Cc2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C30H42N6O3/c1-18(2)26-28(38)34-20(4)29(39)36-13-7-8-25(35-36)27(37)33-19(3)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26/h9-12,14-16,18-20,25-26,32,35H,7-8,13,17H2,1-6H3,(H,33,37)(H,34,38)/t19-,20+,25+,26+/m1/s1
• InChIKey: RETILJGJWMXROX-RWVXUKFWSA-N
• XLogP: 3.08
• TPSA: 115.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione?

The IUPAC name of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione (CID 123597188) is (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione.

What is the SMILES notation for (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione?

The canonical SMILES for (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione is CC(C)[C@@H]1NCC(C)(C)C=Cc2cc3cc(ccc3cn2)[C@@H](C)NC(=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-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione?

The InChIKey is RETILJGJWMXROX-RWVXUKFWSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-18(2)26-28(38)34-20(4)29(39)36-13-7-8-25(35-36)27(37)33-19(3)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26/h9-12,14-16,18-20,25-26,32,35H,7-8,13,17H2,1-6H3,(H,33,37)(H,34,38)/t19-,20+,25+,26+/m1/s1.

What are the key properties of (2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione?

(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione has a molecular weight of 534.71 g/mol, XLogP of 3.08, 1 rotatable bonds, 4 hydrogen bond donors, and 6 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-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione is sourced from PubChem (CID 123597188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).