benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate

C37H54O3 — CID 122180184

IUPACbenzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)OCc1ccccc1
InChIInChI=1S/C37H54O3/c1-25(2)27-15-18-36(7)29(34(27,5)17-16-30(38)39-23-26-11-9-8-10-12-26)14-13-28-31-32-33(3,4)19-21-37(31,24-40-32)22-20-35(28,36)6/h8-12,27-29,31-32H,1,13-24H2,2-7H3/t27-,28+,29+,31-,32+,34-,35+,36+,37+/m0/s1
InChIKeyPPEQPJGKPMLTIF-QRBARDTDSA-N
MW546.84 g/mol
LogP9.16
Rot. Bonds6

About benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate

benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate (PubChem CID 122180184) has the molecular formula C37H54O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate
PubChem CID122180184
Molecular FormulaC37H54O3
Molecular Weight546.84 g/mol
Exact Mass546.41
IUPAC Namebenzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)OCc1ccccc1
InChIInChI=1S/C37H54O3/c1-25(2)27-15-18-36(7)29(34(27,5)17-16-30(38)39-23-26-11-9-8-10-12-26)14-13-28-31-32-33(3,4)19-21-37(31,24-40-32)22-20-35(28,36)6/h8-12,27-29,31-32H,1,13-24H2,2-7H3/t27-,28+,29+,31-,32+,34-,35+,36+,37+/m0/s1
InChIKeyPPEQPJGKPMLTIF-QRBARDTDSA-N
XLogP9.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate?
The IUPAC name of benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate (CID 122180184) is benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate.
What is the SMILES notation for benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate?
The canonical SMILES for benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate?
The InChIKey is PPEQPJGKPMLTIF-QRBARDTDSA-N. The full InChI is InChI=1S/C37H54O3/c1-25(2)27-15-18-36(7)29(34(27,5)17-16-30(38)39-23-26-11-9-8-10-12-26)14-13-28-31-32-33(3,4)19-21-37(31,24-40-32)22-20-35(28,36)6/h8-12,27-29,31-32H,1,13-24H2,2-7H3/t27-,28+,29+,31-,32+,34-,35+,36+,37+/m0/s1.
What are the key properties of benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate?
benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate has a molecular weight of 546.84 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanoate is sourced from PubChem (CID 122180184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).