[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate

C29H40O6 — CID 53493986

IUPAC[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@H]1[C@]2(C)CO[C@H](c4ccc(O)cc4)O[C@@H]2CC[C@@]13C
InChIInChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3/t20-,21+,23-,24+,25-,26-,27-,28-,29-/m0/s1
InChIKeyJQSXTZPTXNNYCX-IXVQIIOTSA-N
MW484.63 g/mol
LogP5.12
Rot. Bonds3

About [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate

[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate (PubChem CID 53493986) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate
PubChem CID53493986
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@H]1[C@]2(C)CO[C@H](c4ccc(O)cc4)O[C@@H]2CC[C@@]13C
InChIInChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3/t20-,21+,23-,24+,25-,26-,27-,28-,29-/m0/s1
InChIKeyJQSXTZPTXNNYCX-IXVQIIOTSA-N
XLogP5.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate?
The IUPAC name of [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate (CID 53493986) is [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate?
The canonical SMILES for [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate is CC(=O)OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@H]1[C@]2(C)CO[C@H](c4ccc(O)cc4)O[C@@H]2CC[C@@]13C.
What is the InChIKey of [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate?
The InChIKey is JQSXTZPTXNNYCX-IXVQIIOTSA-N. The full InChI is InChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3/t20-,21+,23-,24+,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate?
[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate has a molecular weight of 484.63 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate is sourced from PubChem (CID 53493986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).