(1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C35H46F2N4O6 — CID 140757930

About (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 140757930) has the molecular formula C35H46F2N4O6 and a molecular weight of 656.77 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 140757930
• Molecular Formula: C35H46F2N4O6
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.34
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCCC2)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C35H46F2N4O6/c1-21-26(20-42)41-19-28(21)46-31-29(38-24-14-13-23(45-3)18-25(24)39-31)35(36,37)17-8-5-10-22-11-9-12-27(22)47-33(44)40-30(32(41)43)34(2)15-6-4-7-16-34/h13-14,18,20-22,26-28,30H,4-12,15-17,19H2,1-3H3,(H,40,44)/t21-,22+,26+,27+,28-,30+/m0/s1
• InChIKey: RXPQIDBTUZXOTQ-DMGVDTEGSA-N
• XLogP: 6.33
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 140757930) is (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCCC2)NC(=O)O[C@@H]2CCC[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is RXPQIDBTUZXOTQ-DMGVDTEGSA-N. The full InChI is InChI=1S/C35H46F2N4O6/c1-21-26(20-42)41-19-28(21)46-31-29(38-24-14-13-23(45-3)18-25(24)39-31)35(36,37)17-8-5-10-22-11-9-12-27(22)47-33(44)40-30(32(41)43)34(2)15-6-4-7-16-34/h13-14,18,20-22,26-28,30H,4-12,15-17,19H2,1-3H3,(H,40,44)/t21-,22+,26+,27+,28-,30+/m0/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 656.77 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-13,13-difluoro-7-methoxy-30-methyl-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 140757930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).