2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

C33H43N5O6 — CID 123835995

About 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (PubChem CID 123835995) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
• PubChem CID: 123835995
• Molecular Formula: C33H43N5O6
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.32
• IUPAC Name: 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
• SMILES: CC(=O)CCC1CC=Cc2cc3cc(ccc3cn2)C(C)NC(=O)C2CCCN(N2)C(=O)C(C)NC(=O)C(C(C)C)OC1=O
• InChI: InChI=1S/C33H43N5O6/c1-19(2)29-31(41)36-22(5)32(42)38-15-7-10-28(37-38)30(40)35-21(4)24-13-14-25-18-34-27(17-26(25)16-24)9-6-8-23(33(43)44-29)12-11-20(3)39/h6,9,13-14,16-19,21-23,28-29,37H,7-8,10-12,15H2,1-5H3,(H,35,40)(H,36,41)
• InChIKey: REDDQRXMWAEJOU-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The IUPAC name of 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (CID 123835995) is 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The canonical SMILES for 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is CC(=O)CCC1CC=Cc2cc3cc(ccc3cn2)C(C)NC(=O)C2CCCN(N2)C(=O)C(C)NC(=O)C(C(C)C)OC1=O.

What is the InChIKey of 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

The InChIKey is REDDQRXMWAEJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-19(2)29-31(41)36-22(5)32(42)38-15-7-10-28(37-38)30(40)35-21(4)24-13-14-25-18-34-27(17-26(25)16-24)9-6-8-23(33(43)44-29)12-11-20(3)39/h6,9,13-14,16-19,21-23,28-29,37H,7-8,10-12,15H2,1-5H3,(H,35,40)(H,36,41).

What are the key properties of 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?

2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone has a molecular weight of 605.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 123835995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).