[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate

C28H40O7 — CID 139587903

IUPAC[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H](O)C[C@]2(C)Oc4oc(C)cc(=O)c4C[C@@H]32)C1(C)C
InChIInChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3/t18-,19-,20-,21+,22-,23-,26-,27-,28+/m0/s1
InChIKeyJAIMGPMKHPKLLV-ZCFSWDOTSA-N
MW488.62 g/mol
LogP3.78
Rot. Bonds1

About [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate

[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate (PubChem CID 139587903) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
PubChem CID139587903
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H](O)C[C@]2(C)Oc4oc(C)cc(=O)c4C[C@@H]32)C1(C)C
InChIInChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3/t18-,19-,20-,21+,22-,23-,26-,27-,28+/m0/s1
InChIKeyJAIMGPMKHPKLLV-ZCFSWDOTSA-N
XLogP3.78
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
The IUPAC name of [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate (CID 139587903) is [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate.
What is the SMILES notation for [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
The canonical SMILES for [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate is CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@H](O)C[C@]2(C)Oc4oc(C)cc(=O)c4C[C@@H]32)C1(C)C.
What is the InChIKey of [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
The InChIKey is JAIMGPMKHPKLLV-ZCFSWDOTSA-N. The full InChI is InChI=1S/C28H40O7/c1-14-10-17(30)16-11-20-26(5)9-8-19-25(3,4)22(34-15(2)29)12-21(32)28(19,7)23(26)18(31)13-27(20,6)35-24(16)33-14/h10,18-23,31-32H,8-9,11-13H2,1-7H3/t18-,19-,20-,21+,22-,23-,26-,27-,28+/m0/s1.
What are the key properties of [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate?
[(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate has a molecular weight of 488.62 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,11S,13S,14S,15S,16R,18S,20S)-13,16-dihydroxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-18-yl] acetate is sourced from PubChem (CID 139587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).