(2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone

C36H47N5O6 — CID 123209868

About (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone

(2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone (PubChem CID 123209868) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
• PubChem CID: 123209868
• Molecular Formula: C36H47N5O6
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.35
• IUPAC Name: (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
• SMILES: CC(=O)CC1CCC2(C=Cc3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC2=O)CC1
• InChI: InChI=1S/C36H47N5O6/c1-21(2)31-33(44)38-24(5)34(45)41-18-6-7-29(40-41)32(43)37-23(4)28-11-10-27-9-8-25(20-30(27)39-28)12-15-36(35(46)47-31)16-13-26(14-17-36)19-22(3)42/h8-12,15,20-21,23-24,26,29,31,40H,6-7,13-14,16-19H2,1-5H3,(H,37,43)(H,38,44)/t23-,24+,26?,29+,31+,36?/m1/s1
• InChIKey: ZKGCCXSNSMUUFE-RBZGOYMMSA-N
• XLogP: 4.16
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone (CID 123209868) is (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone is CC(=O)CC1CCC2(C=Cc3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC2=O)CC1.

What is the InChIKey of (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?

The InChIKey is ZKGCCXSNSMUUFE-RBZGOYMMSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-21(2)31-33(44)38-24(5)34(45)41-18-6-7-29(40-41)32(43)37-23(4)28-11-10-27-9-8-25(20-30(27)39-28)12-15-36(35(46)47-31)16-13-26(14-17-36)19-22(3)42/h8-12,15,20-21,23-24,26,29,31,40H,6-7,13-14,16-19H2,1-5H3,(H,37,43)(H,38,44)/t23-,24+,26?,29+,31+,36?/m1/s1.

What are the key properties of (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone?

(2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone has a molecular weight of 645.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone is sourced from PubChem (CID 123209868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).