(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

C41H64O9 — CID 102394757

IUPAC(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C/CC[C@](C)(O)[C@@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@@](C)(CC[C@@]1(O)C(=O)O[C@H]3C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C/CC[C@]3(C)O)C(=O)O2
InChIInChI=1S/C41H64O9/c1-26-10-8-18-37(4,44)32-24-28(16-20-39(6)30(49-39)14-12-26)36(3,34(42)47-32)22-23-41(46)29-17-21-40(7)31(50-40)15-13-27(2)11-9-19-38(5,45)33(25-29)48-35(41)43/h10-11,28-33,44-46H,8-9,12-25H2,1-7H3/b26-10-,27-11+/t28-,29-,30+,31+,32+,33+,36-,37+,38+,39+,40+,41+/m1/s1
InChIKeyGJZNBLMXDWLDFV-NNKOSQDWSA-N
MW700.95 g/mol
LogP6.79
Rot. Bonds3

About (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (PubChem CID 102394757) has the molecular formula C41H64O9 and a molecular weight of 700.95 g/mol. Its IUPAC name is (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.

Molecular Properties

Compound Name(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
PubChem CID102394757
Molecular FormulaC41H64O9
Molecular Weight700.95 g/mol
Exact Mass700.46
IUPAC Name(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C/CC[C@](C)(O)[C@@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@@](C)(CC[C@@]1(O)C(=O)O[C@H]3C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C/CC[C@]3(C)O)C(=O)O2
InChIInChI=1S/C41H64O9/c1-26-10-8-18-37(4,44)32-24-28(16-20-39(6)30(49-39)14-12-26)36(3,34(42)47-32)22-23-41(46)29-17-21-40(7)31(50-40)15-13-27(2)11-9-19-38(5,45)33(25-29)48-35(41)43/h10-11,28-33,44-46H,8-9,12-25H2,1-7H3/b26-10-,27-11+/t28-,29-,30+,31+,32+,33+,36-,37+,38+,39+,40+,41+/m1/s1
InChIKeyGJZNBLMXDWLDFV-NNKOSQDWSA-N
XLogP6.79
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one with MolForge

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Related Compounds

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(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 162917137
2,2,2-trifluoroethyl (3S,4R,5S,6R)-3-[4-[2-[(2R,3S,4R,5S)-5-(2,3-dimethylbutan-2-yloxy)-6-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-3,4-dihydroxyoxan-2-yl]propan-2-yloxy]-2-methylbutan-2-yl]oxy-4,5-dihydroxy-6-(2-propan-2-yloxypropan-2-yl)oxane-2-carboxylate
CID 139442153
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CID 10712743
3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one
CID 70799747
3,4-Dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-propan-2-yloxan-2-one
CID 77923931
3,4-dihydroxy-4-[(E)-9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-[(3E)-4-methylhexa-3,5-dien-2-yl]oxan-2-one
CID 89876597
3,4-Dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one
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6-[2-[1-[6-[2-[1-[6-(2-Hydroxyethoxycarbonyl)-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethyloct-5-en-2-yl)cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-(2,6,7,7-tetramethylnon-5-en-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 123831661
6-[2-[1-[6-[2-[1-[6-(2-hydroxyethoxycarbonyl)-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]-2-methyl-1-oxopropan-2-yl]oxyethoxycarbonyl]-1-methyl-4-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 144537423
ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate
CID 145305042
oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate
CID 145305043

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The IUPAC name of (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (CID 102394757) is (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.
What is the SMILES notation for (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The canonical SMILES for (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is C/C1=C/CC[C@](C)(O)[C@@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@@](C)(CC[C@@]1(O)C(=O)O[C@H]3C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C/CC[C@]3(C)O)C(=O)O2.
What is the InChIKey of (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The InChIKey is GJZNBLMXDWLDFV-NNKOSQDWSA-N. The full InChI is InChI=1S/C41H64O9/c1-26-10-8-18-37(4,44)32-24-28(16-20-39(6)30(49-39)14-12-26)36(3,34(42)47-32)22-23-41(46)29-17-21-40(7)31(50-40)15-13-27(2)11-9-19-38(5,45)33(25-29)48-35(41)43/h10-11,28-33,44-46H,8-9,12-25H2,1-7H3/b26-10-,27-11+/t28-,29-,30+,31+,32+,33+,36-,37+,38+,39+,40+,41+/m1/s1.
What are the key properties of (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one has a molecular weight of 700.95 g/mol, XLogP of 6.79, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is sourced from PubChem (CID 102394757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).