[(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate

C48H78O7 — CID 44559279

About [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate

[(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate (PubChem CID 44559279) has the molecular formula C48H78O7 and a molecular weight of 767.14 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate.

Molecular Properties

• Compound Name: [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate
• PubChem CID: 44559279
• Molecular Formula: C48H78O7
• Molecular Weight: 767.14 g/mol
• Exact Mass: 766.57
• IUPAC Name: [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate
• SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CCCCCCCCCCCCC)(O[C@@H]1[C@@H]3C=C(COC(=O)CCCCCCCCCCCCC)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
• InChI: InChI=1S/C48H78O7/c1-7-9-11-13-15-17-19-21-23-25-27-29-42(49)52-35-39-32-40-44-46(36(3)4)33-38(6)48(40,41-31-37(5)43(50)45(41,51)34-39)55-47(53-44,54-46)30-28-26-24-22-20-18-16-14-12-10-8-2/h31-32,38,40-41,44,51H,3,7-30,33-35H2,1-2,4-6H3/t38-,40+,41-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: KPAKNDDCTKHDRR-BYIJFQMZSA-N
• XLogP: 11.95
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.14
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate?

The IUPAC name of [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate (CID 44559279) is [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate.

What is the SMILES notation for [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate?

The canonical SMILES for [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate is C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CCCCCCCCCCCCC)(O[C@@H]1[C@@H]3C=C(COC(=O)CCCCCCCCCCCCC)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2.

What is the InChIKey of [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate?

The InChIKey is KPAKNDDCTKHDRR-BYIJFQMZSA-N. The full InChI is InChI=1S/C48H78O7/c1-7-9-11-13-15-17-19-21-23-25-27-29-42(49)52-35-39-32-40-44-46(36(3)4)33-38(6)48(40,41-31-37(5)43(50)45(41,51)34-39)55-47(53-44,54-46)30-28-26-24-22-20-18-16-14-12-10-8-2/h31-32,38,40-41,44,51H,3,7-30,33-35H2,1-2,4-6H3/t38-,40+,41-,44-,45-,46-,47-,48-/m1/s1.

What are the key properties of [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate?

[(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate has a molecular weight of 767.14 g/mol, XLogP of 11.95, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,6R,10S,11R,13S,15R,17R)-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-13-tridecyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl tetradecanoate is sourced from PubChem (CID 44559279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).