(2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone

C33H43N5O6 — CID 138507293

About (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone

(2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone (PubChem CID 138507293) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone
• PubChem CID: 138507293
• Molecular Formula: C33H43N5O6
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.32
• IUPAC Name: (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone
• SMILES: CC(C)C1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2
• InChI: InChI=1S/C33H43N5O6/c1-19(2)28-29(40)34-20(3)30(41)38-17-5-6-26(37-38)31(42)44-21(4)25-10-9-23-8-7-22(18-27(23)35-25)11-14-33(32(43)36-28)15-12-24(39)13-16-33/h7-11,14,18-21,24,26,28,37,39H,5-6,12-13,15-17H2,1-4H3,(H,34,40)(H,36,43)/b14-11+/t20-,21+,24?,26-,28?,33?/m0/s1
• InChIKey: RDVXXNZQZITNHC-BHVLKIKSSA-N
• XLogP: 2.93
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone (CID 138507293) is (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone is CC(C)C1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2.

What is the InChIKey of (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone?

The InChIKey is RDVXXNZQZITNHC-BHVLKIKSSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-19(2)28-29(40)34-20(3)30(41)38-17-5-6-26(37-38)31(42)44-21(4)25-10-9-23-8-7-22(18-27(23)35-25)11-14-33(32(43)36-28)15-12-24(39)13-16-33/h7-11,14,18-21,24,26,28,37,39H,5-6,12-13,15-17H2,1-4H3,(H,34,40)(H,36,43)/b14-11+/t20-,21+,24?,26-,28?,33?/m0/s1.

What are the key properties of (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone?

(2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone has a molecular weight of 605.74 g/mol, XLogP of 2.93, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,18E)-4'-hydroxy-2,11-dimethyl-14-propan-2-ylspiro[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-17,1'-cyclohexane]-4,10,13,16-tetrone is sourced from PubChem (CID 138507293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).