(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one

C37H40O6 — CID 162836970

IUPAC(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one
SMILESCOc1cc([C@H]2CC(=O)C[C@]3(O)CC[C@@H]4CCC[C@@]4(c4ccc(O)c(O)c4)[C@@H]3CC#C[C@H]2Cc2ccccc2)ccc1O
InChIInChI=1S/C37H40O6/c1-43-34-20-26(12-14-32(34)40)30-22-29(38)23-36(42)18-16-27-10-6-17-37(27,28-13-15-31(39)33(41)21-28)35(36)11-5-9-25(30)19-24-7-3-2-4-8-24/h2-4,7-8,12-15,20-21,25,27,30,35,39-42H,6,10-11,16-19,22-23H2,1H3/t25-,27-,30-,35+,36+,37+/m0/s1
InChIKeyJNLXJCUDLSTCEB-JORWKHFHSA-N
MW580.72 g/mol
LogP6.39
Rot. Bonds5

About (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one

(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one (PubChem CID 162836970) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one.

Molecular Properties

Compound Name(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one
PubChem CID162836970
Molecular FormulaC37H40O6
Molecular Weight580.72 g/mol
Exact Mass580.28
IUPAC Name(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one
SMILESCOc1cc([C@H]2CC(=O)C[C@]3(O)CC[C@@H]4CCC[C@@]4(c4ccc(O)c(O)c4)[C@@H]3CC#C[C@H]2Cc2ccccc2)ccc1O
InChIInChI=1S/C37H40O6/c1-43-34-20-26(12-14-32(34)40)30-22-29(38)23-36(42)18-16-27-10-6-17-37(27,28-13-15-31(39)33(41)21-28)35(36)11-5-9-25(30)19-24-7-3-2-4-8-24/h2-4,7-8,12-15,20-21,25,27,30,35,39-42H,6,10-11,16-19,22-23H2,1H3/t25-,27-,30-,35+,36+,37+/m0/s1
InChIKeyJNLXJCUDLSTCEB-JORWKHFHSA-N
XLogP6.39
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one with MolForge

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Related Compounds

4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
CID 162855603
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162864138
(1R,10S,14S,17R,20S,21R,25S,26R)-20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-15-azapentacyclo[12.12.0.01,10.02,7.017,26]hexacosa-2,4,6-trien-18-yn-23-one
CID 163101696
(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162831607
40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
CID 163076932
(1S,4S,6R,10R,15R,20S,24S,26S,33R,34S,35R,39S,40S,43S,47R)-40-benzyl-15,29,30,35-tetrahydroxy-39-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-47-(3-hydroxypropyl)-45-azaundecacyclo[33.10.2.01,33.04,12.04,24.06,10.06,26.015,20.024,33.027,32.034,43]heptatetraconta-11,27,29,31-tetraen-22,41-diyn-37-one
CID 163076933
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3H-pyran-6-one
CID 54689531
4-(7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-2-methoxyphenol
CID 10236249
4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol
CID 68581949
4-[[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)cyclopentyl]methyl]-2-methoxyphenol
CID 146950417

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one?
The IUPAC name of (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one (CID 162836970) is (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one.
What is the SMILES notation for (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one?
The canonical SMILES for (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one is COc1cc([C@H]2CC(=O)C[C@]3(O)CC[C@@H]4CCC[C@@]4(c4ccc(O)c(O)c4)[C@@H]3CC#C[C@H]2Cc2ccccc2)ccc1O.
What is the InChIKey of (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one?
The InChIKey is JNLXJCUDLSTCEB-JORWKHFHSA-N. The full InChI is InChI=1S/C37H40O6/c1-43-34-20-26(12-14-32(34)40)30-22-29(38)23-36(42)18-16-27-10-6-17-37(27,28-13-15-31(39)33(41)21-28)35(36)11-5-9-25(30)19-24-7-3-2-4-8-24/h2-4,7-8,12-15,20-21,25,27,30,35,39-42H,6,10-11,16-19,22-23H2,1H3/t25-,27-,30-,35+,36+,37+/m0/s1.
What are the key properties of (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one?
(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one has a molecular weight of 580.72 g/mol, XLogP of 6.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one is sourced from PubChem (CID 162836970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).