benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate

C37H50O5 — CID 50939530

About benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate

benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate (PubChem CID 50939530) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
• PubChem CID: 50939530
• Molecular Formula: C37H50O5
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.37
• IUPAC Name: benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate
• SMILES: CC1(C)OC(=O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C37H50O5/c1-32(2)28-13-16-37(7)30(35(28,5)15-14-29(39)42-32)27(38)21-25-26-22-34(4,18-17-33(26,3)19-20-36(25,37)6)31(40)41-23-24-11-9-8-10-12-24/h8-12,21,26,28,30H,13-20,22-23H2,1-7H3/t26-,28?,30?,33+,34-,35-,36+,37+/m0/s1
• InChIKey: FCEMLHQBDLRQCH-KEALLACUSA-N
• XLogP: 8.01
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate?

The IUPAC name of benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate (CID 50939530) is benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate.

What is the SMILES notation for benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate?

The canonical SMILES for benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate is CC1(C)OC(=O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]21C.

What is the InChIKey of benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate?

The InChIKey is FCEMLHQBDLRQCH-KEALLACUSA-N. The full InChI is InChI=1S/C37H50O5/c1-32(2)28-13-16-37(7)30(35(28,5)15-14-29(39)42-32)27(38)21-25-26-22-34(4,18-17-33(26,3)19-20-36(25,37)6)31(40)41-23-24-11-9-8-10-12-24/h8-12,21,26,28,30H,13-20,22-23H2,1-7H3/t26-,28?,30?,33+,34-,35-,36+,37+/m0/s1.

What are the key properties of benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate?

benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate has a molecular weight of 574.80 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate is sourced from PubChem (CID 50939530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).