(1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde

C34H42F2N4O7 — CID 140631189

About (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde

(1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde (PubChem CID 140631189) has the molecular formula C34H42F2N4O7 and a molecular weight of 656.73 g/mol. Its IUPAC name is (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde.

Molecular Properties

• Compound Name: (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde
• PubChem CID: 140631189
• Molecular Formula: C34H42F2N4O7
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.30
• IUPAC Name: (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc5c(c4nc3O2)OC(F)(F)O5)[C@@H]1C=O
• InChI: InChI=1S/C34H42F2N4O7/c1-5-18-23(16-41)40-15-26(18)44-30-22(37-21-11-12-24-28(27(21)38-30)47-34(35,36)46-24)10-8-6-7-9-19-20-13-17(20)14-25(19)45-32(43)39-29(31(40)42)33(2,3)4/h11-12,16-20,23,25-26,29H,5-10,13-15H2,1-4H3,(H,39,43)/t17?,18-,19+,20?,23+,25+,26-,29+/m0/s1
• InChIKey: FGIJRIBEVUXRJS-XFBBLSDYSA-N
• XLogP: 5.42
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde?

The IUPAC name of (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde (CID 140631189) is (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde.

What is the SMILES notation for (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde?

The canonical SMILES for (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc5c(c4nc3O2)OC(F)(F)O5)[C@@H]1C=O.

What is the InChIKey of (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde?

The InChIKey is FGIJRIBEVUXRJS-XFBBLSDYSA-N. The full InChI is InChI=1S/C34H42F2N4O7/c1-5-18-23(16-41)40-15-26(18)44-30-22(37-21-11-12-24-28(27(21)38-30)47-34(35,36)46-24)10-8-6-7-9-19-20-13-17(20)14-25(19)45-32(43)39-29(31(40)42)33(2,3)4/h11-12,16-20,23,25-26,29H,5-10,13-15H2,1-4H3,(H,39,43)/t17?,18-,19+,20?,23+,25+,26-,29+/m0/s1.

What are the key properties of (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde?

(1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde has a molecular weight of 656.73 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21R,26R,30S,33S,34S)-30-tert-butyl-34-ethyl-8,8-difluoro-28,31-dioxo-2,7,9,27-tetraoxa-4,14,29,32-tetrazaheptacyclo[30.2.1.03,15.05,13.06,10.021,26.022,24]pentatriaconta-3,5(13),6(10),11,14-pentaene-33-carbaldehyde is sourced from PubChem (CID 140631189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).