[(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate

C39H51NO4 — CID 163783911

About [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate

[(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate (PubChem CID 163783911) has the molecular formula C39H51NO4 and a molecular weight of 597.84 g/mol. Its IUPAC name is [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate
• PubChem CID: 163783911
• Molecular Formula: C39H51NO4
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.38
• IUPAC Name: [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate
• SMILES: CC1(C)CCC2C3C(=O)CC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(COC(=O)c2ccccc2)CC1
• InChI: InChI=1S/C39H51NO4/c1-34(2)15-13-27-31-28(41)21-30-36(5)22-26(23-40)32(42)35(3,4)29(36)14-16-37(30,6)38(31,7)18-20-39(27,19-17-34)24-44-33(43)25-11-9-8-10-12-25/h8-12,22,27,29-31H,13-21,24H2,1-7H3/t27?,29-,30?,31?,36-,37+,38+,39+/m0/s1
• InChIKey: MQXMNSXGRDFNKN-QBBGVJOLSA-N
• XLogP: 8.53
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate?

The IUPAC name of [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate (CID 163783911) is [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate.

What is the SMILES notation for [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate?

The canonical SMILES for [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate is CC1(C)CCC2C3C(=O)CC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(COC(=O)c2ccccc2)CC1.

What is the InChIKey of [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate?

The InChIKey is MQXMNSXGRDFNKN-QBBGVJOLSA-N. The full InChI is InChI=1S/C39H51NO4/c1-34(2)15-13-27-31-28(41)21-30-36(5)22-26(23-40)32(42)35(3,4)29(36)14-16-37(30,6)38(31,7)18-20-39(27,19-17-34)24-44-33(43)25-11-9-8-10-12-25/h8-12,22,27,29-31H,13-21,24H2,1-7H3/t27?,29-,30?,31?,36-,37+,38+,39+/m0/s1.

What are the key properties of [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate?

[(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate has a molecular weight of 597.84 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate is sourced from PubChem (CID 163783911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).