[(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate

C52H80O11 — CID 162949709

IUPAC[(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate
SMILESC=C(C)[C@]12O[C@]3(/C=C/C=C/CCCCCCCCC)O[C@H]1[C@@H]1[C@H]4O[C@@]4(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@@H](C)[C@@H]2OC(C)=O
InChIInChI=1S/C52H80O11/c1-8-10-12-14-16-18-20-21-22-24-26-28-30-32-41(54)58-35-48-45(60-48)42-46-51(36(3)4)44(59-39(7)53)38(6)52(42,40-34-37(5)43(55)50(40,57)47(48)56)63-49(61-46,62-51)33-31-29-27-25-23-19-17-15-13-11-9-2/h27,29,31,33-34,38,40,42,44-47,56-57H,3,8-26,28,30,32,35H2,1-2,4-7H3/b29-27+,33-31+/t38-,40+,42-,44-,45+,46-,47+,48+,49-,50-,51+,52+/m0/s1
InChIKeyCQAGSPJZGPVEHB-VZPMQXDSSA-N
MW881.20 g/mol
LogP10.00
Rot. Bonds28

About [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate

[(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate (PubChem CID 162949709) has the molecular formula C52H80O11 and a molecular weight of 881.20 g/mol. Its IUPAC name is [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate
PubChem CID162949709
Molecular FormulaC52H80O11
Molecular Weight881.20 g/mol
Exact Mass880.57
IUPAC Name[(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate
SMILESC=C(C)[C@]12O[C@]3(/C=C/C=C/CCCCCCCCC)O[C@H]1[C@@H]1[C@H]4O[C@@]4(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@@H](C)[C@@H]2OC(C)=O
InChIInChI=1S/C52H80O11/c1-8-10-12-14-16-18-20-21-22-24-26-28-30-32-41(54)58-35-48-45(60-48)42-46-51(36(3)4)44(59-39(7)53)38(6)52(42,40-34-37(5)43(55)50(40,57)47(48)56)63-49(61-46,62-51)33-31-29-27-25-23-19-17-15-13-11-9-2/h27,29,31,33-34,38,40,42,44-47,56-57H,3,8-26,28,30,32,35H2,1-2,4-7H3/b29-27+,33-31+/t38-,40+,42-,44-,45+,46-,47+,48+,49-,50-,51+,52+/m0/s1
InChIKeyCQAGSPJZGPVEHB-VZPMQXDSSA-N
XLogP10.00
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.20
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate with MolForge

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Related Compounds

[(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
CID 162962260
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 162870651
[(1R,2R,6S,7S,8R,10S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 169451095
[(1R,6S,7S,8R,10S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3Z)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 177469601
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1Z,3Z)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 155521200
[(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
CID 90475980
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] propanoate
CID 162848222
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
CID 162987764
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3,5-trienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
CID 162861795
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] dodecanoate
CID 102277552
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
CID 162983870
[13-acetyloxy-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] tetradeca-2,4-dienoate
CID 85098289

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate?
The IUPAC name of [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate (CID 162949709) is [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate.
What is the SMILES notation for [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate?
The canonical SMILES for [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate is C=C(C)[C@]12O[C@]3(/C=C/C=C/CCCCCCCCC)O[C@H]1[C@@H]1[C@H]4O[C@@]4(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@@H](C)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate?
The InChIKey is CQAGSPJZGPVEHB-VZPMQXDSSA-N. The full InChI is InChI=1S/C52H80O11/c1-8-10-12-14-16-18-20-21-22-24-26-28-30-32-41(54)58-35-48-45(60-48)42-46-51(36(3)4)44(59-39(7)53)38(6)52(42,40-34-37(5)43(55)50(40,57)47(48)56)63-49(61-46,62-51)33-31-29-27-25-23-19-17-15-13-11-9-2/h27,29,31,33-34,38,40,42,44-47,56-57H,3,8-26,28,30,32,35H2,1-2,4-7H3/b29-27+,33-31+/t38-,40+,42-,44-,45+,46-,47+,48+,49-,50-,51+,52+/m0/s1.
What are the key properties of [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate?
[(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate has a molecular weight of 881.20 g/mol, XLogP of 10.00, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7S,8S,10R,11S,12S,14R,16R,17S,18S)-17-acetyloxy-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-[(1E,3E)-trideca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate is sourced from PubChem (CID 162949709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).