[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate

C39H56O3 — CID 171156988

About [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate

[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate (PubChem CID 171156988) has the molecular formula C39H56O3 and a molecular weight of 572.87 g/mol. Its IUPAC name is [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
• PubChem CID: 171156988
• Molecular Formula: C39H56O3
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.42
• IUPAC Name: [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
• SMILES: CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CCC(OC(=O)C=Cc7ccccc7)C(C)(C)C6CC[C@]54C)C2C1OC3
• InChI: InChI=1S/C39H56O3/c1-34(2)21-23-39-24-22-37(6)27(32(39)33(34)41-25-39)14-15-29-36(5)19-18-30(35(3,4)28(36)17-20-38(29,37)7)42-31(40)16-13-26-11-9-8-10-12-26/h8-13,16,27-30,32-33H,14-15,17-25H2,1-7H3/t27?,28?,29?,30?,32?,33?,36-,37+,38+,39?/m0/s1
• InChIKey: HCPKDTDRKGFKRC-AKJMBXGCSA-N
• XLogP: 9.50
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate (CID 171156988) is [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate is CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CCC(OC(=O)C=Cc7ccccc7)C(C)(C)C6CC[C@]54C)C2C1OC3.

What is the InChIKey of [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

The InChIKey is HCPKDTDRKGFKRC-AKJMBXGCSA-N. The full InChI is InChI=1S/C39H56O3/c1-34(2)21-23-39-24-22-37(6)27(32(39)33(34)41-25-39)14-15-29-36(5)19-18-30(35(3,4)28(36)17-20-38(29,37)7)42-31(40)16-13-26-11-9-8-10-12-26/h8-13,16,27-30,32-33H,14-15,17-25H2,1-7H3/t27?,28?,29?,30?,32?,33?,36-,37+,38+,39?/m0/s1.

What are the key properties of [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate has a molecular weight of 572.87 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 171156988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).