[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate

C38H66O2 — CID 122180703

IUPAC[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C38H66O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(39)40-31-36(3)24-20-25-37(4)32(36)23-27-38-29-28-35(2,30-38)26-22-33(37)38/h28-29,32-33H,5-27,30-31H2,1-4H3/t32-,33+,35-,36-,37-,38+/m1/s1
InChIKeyYHNCSSHVAYXZGZ-RXYBPQMQSA-N
MW554.94 g/mol
LogP11.76
Rot. Bonds18

About [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate

[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate (PubChem CID 122180703) has the molecular formula C38H66O2 and a molecular weight of 554.94 g/mol. Its IUPAC name is [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate.

Molecular Properties

Compound Name[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate
PubChem CID122180703
Molecular FormulaC38H66O2
Molecular Weight554.94 g/mol
Exact Mass554.51
IUPAC Name[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C38H66O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(39)40-31-36(3)24-20-25-37(4)32(36)23-27-38-29-28-35(2,30-38)26-22-33(37)38/h28-29,32-33H,5-27,30-31H2,1-4H3/t32-,33+,35-,36-,37-,38+/m1/s1
InChIKeyYHNCSSHVAYXZGZ-RXYBPQMQSA-N
XLogP11.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate?
The IUPAC name of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate (CID 122180703) is [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate.
What is the SMILES notation for [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate?
The canonical SMILES for [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate?
The InChIKey is YHNCSSHVAYXZGZ-RXYBPQMQSA-N. The full InChI is InChI=1S/C38H66O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(39)40-31-36(3)24-20-25-37(4)32(36)23-27-38-29-28-35(2,30-38)26-22-33(37)38/h28-29,32-33H,5-27,30-31H2,1-4H3/t32-,33+,35-,36-,37-,38+/m1/s1.
What are the key properties of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate?
[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate has a molecular weight of 554.94 g/mol, XLogP of 11.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl octadecanoate is sourced from PubChem (CID 122180703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).