(1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde

C36H46F2N4O6 — CID 140757908

About (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde

(1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde (PubChem CID 140757908) has the molecular formula C36H46F2N4O6 and a molecular weight of 668.78 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
• PubChem CID: 140757908
• Molecular Formula: C36H46F2N4O6
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.34
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCCC2)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C
• InChI: InChI=1S/C36H46F2N4O6/c1-20-27(19-43)42-18-29(20)47-32-30(39-25-11-10-22(46-3)17-26(25)40-32)36(37,38)14-8-5-9-23-24-15-21(24)16-28(23)48-34(45)41-31(33(42)44)35(2)12-6-4-7-13-35/h10-11,17,19-21,23-24,27-29,31H,4-9,12-16,18H2,1-3H3,(H,41,45)/t20-,21?,23+,24?,27+,28+,29-,31+/m0/s1
• InChIKey: CSBPGURQTKWIHD-MONOQXSDSA-N
• XLogP: 6.19
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	6.19
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,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde (CID 140757908) is (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde.

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCCC2)NC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3(F)F)[C@H](C=O)[C@@H]1C.

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

The InChIKey is CSBPGURQTKWIHD-MONOQXSDSA-N. The full InChI is InChI=1S/C36H46F2N4O6/c1-20-27(19-43)42-18-29(20)47-32-30(39-25-11-10-22(46-3)17-26(25)40-32)36(37,38)14-8-5-9-23-24-15-21(24)16-28(23)48-34(45)41-31(33(42)44)35(2)12-6-4-7-13-35/h10-11,17,19-21,23-24,27-29,31H,4-9,12-16,18H2,1-3H3,(H,41,45)/t20-,21?,23+,24?,27+,28+,29-,31+/m0/s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde?

(1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde has a molecular weight of 668.78 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-13,13-difluoro-7-methoxy-31-methyl-27-(1-methylcyclohexyl)-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carbaldehyde is sourced from PubChem (CID 140757908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).