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

C40H70O2 — CID 122180704

IUPAC[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C40H70O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(41)42-33-38(3)26-22-27-39(4)34(38)25-29-40-31-30-37(2,32-40)28-24-35(39)40/h30-31,34-35H,5-29,32-33H2,1-4H3/t34-,35+,37-,38-,39-,40+/m1/s1
InChIKeyMJHBDPZPEXEFIW-SWBCUENYSA-N
MW583.00 g/mol
LogP12.54
Rot. Bonds20

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

[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl icosanoate (PubChem CID 122180704) has the molecular formula C40H70O2 and a molecular weight of 583.00 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 icosanoate.

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 icosanoate
PubChem CID122180704
Molecular FormulaC40H70O2
Molecular Weight583.00 g/mol
Exact Mass582.54
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 icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C40H70O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(41)42-33-38(3)26-22-27-39(4)34(38)25-29-40-31-30-37(2,32-40)28-24-35(39)40/h30-31,34-35H,5-29,32-33H2,1-4H3/t34-,35+,37-,38-,39-,40+/m1/s1
InChIKeyMJHBDPZPEXEFIW-SWBCUENYSA-N
XLogP12.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 512.54
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 icosanoate 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 icosanoate?
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 icosanoate (CID 122180704) is [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl icosanoate.
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 icosanoate?
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 icosanoate is CCCCCCCCCCCCCCCCCCCC(=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 icosanoate?
The InChIKey is MJHBDPZPEXEFIW-SWBCUENYSA-N. The full InChI is InChI=1S/C40H70O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(41)42-33-38(3)26-22-27-39(4)34(38)25-29-40-31-30-37(2,32-40)28-24-35(39)40/h30-31,34-35H,5-29,32-33H2,1-4H3/t34-,35+,37-,38-,39-,40+/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 icosanoate?
[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl icosanoate has a molecular weight of 583.00 g/mol, XLogP of 12.54, 20 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 icosanoate is sourced from PubChem (CID 122180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).