ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate

C34H52O4 — CID 171156931

About ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate

ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate (PubChem CID 171156931) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate
• PubChem CID: 171156931
• Molecular Formula: C34H52O4
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.39
• IUPAC Name: ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate
• SMILES: CCOC(=O)C=C1C[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C(C)(C)C1=O
• InChI: InChI=1S/C34H52O4/c1-9-37-25(35)18-21-19-31(6)23(30(4,5)27(21)36)12-13-33(8)24(31)11-10-22-26-28-29(2,3)14-16-34(26,20-38-28)17-15-32(22,33)7/h18,22-24,26,28H,9-17,19-20H2,1-8H3/t22?,23?,24?,26?,28-,31+,32-,33-,34-/m1/s1
• InChIKey: SUNGIAGTTRIRSA-HSDXPVBUSA-N
• XLogP: 7.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate?

The IUPAC name of ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate (CID 171156931) is ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate.

What is the SMILES notation for ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate?

The canonical SMILES for ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate is CCOC(=O)C=C1C[C@@]2(C)C(CC[C@]3(C)C2CCC2C4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C(C)(C)C1=O.

What is the InChIKey of ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate?

The InChIKey is SUNGIAGTTRIRSA-HSDXPVBUSA-N. The full InChI is InChI=1S/C34H52O4/c1-9-37-25(35)18-21-19-31(6)23(30(4,5)27(21)36)12-13-33(8)24(31)11-10-22-26-28-29(2,3)14-16-34(26,20-38-28)17-15-32(22,33)7/h18,22-24,26,28H,9-17,19-20H2,1-8H3/t22?,23?,24?,26?,28-,31+,32-,33-,34-/m1/s1.

What are the key properties of ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate?

ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate has a molecular weight of 524.79 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate is sourced from PubChem (CID 171156931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).