[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate

C30H38O8 — CID 11016846

IUPAC[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)C[C@]32[C@H]2[C@@H](O)[C@H](OC(C)=O)[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C
InChIInChI=1S/C30H38O8/c1-15(31)36-22-12-21-27(3,4)38-23-11-18(33)13-30(21,23)25-24(34)26(37-16(2)32)28(5)19(17-9-10-35-14-17)7-8-20(28)29(22,25)6/h8-10,14,19,21-26,34H,7,11-13H2,1-6H3/t19-,21-,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1
InChIKeyBERMERYMXVSGPF-OXHPQZSKSA-N
MW526.63 g/mol
LogP4.11
Rot. Bonds3

About [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate

[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate (PubChem CID 11016846) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate
PubChem CID11016846
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)C[C@]32[C@H]2[C@@H](O)[C@H](OC(C)=O)[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C
InChIInChI=1S/C30H38O8/c1-15(31)36-22-12-21-27(3,4)38-23-11-18(33)13-30(21,23)25-24(34)26(37-16(2)32)28(5)19(17-9-10-35-14-17)7-8-20(28)29(22,25)6/h8-10,14,19,21-26,34H,7,11-13H2,1-6H3/t19-,21-,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1
InChIKeyBERMERYMXVSGPF-OXHPQZSKSA-N
XLogP4.11
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate with MolForge

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Related Compounds

methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
CID 85149906
[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 162952807
[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 14781516
[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
CID 163195533
[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate
CID 71501590
[(1S,4R,5S,6S,10R,11R,13R,14R,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875125
[4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875124
methyl (1S,2S,4R,6S,7R,8R,9R,10R,11S,12S,14R,15S,16R,18R)-8,9,12,14,18-pentaacetyloxy-6-(furan-3-yl)-1,7,11,15-tetramethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-15-carboxylate
CID 100956170
[6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 162897368
[(1S,2R,4R,6S,7S,10R,11R,16R,18S)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 101013599
[(1R,2R,7S,10R,12S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 101211609
[(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] 3-phenylprop-2-enoate
CID 163058234

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate?
The IUPAC name of [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate (CID 11016846) is [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate.
What is the SMILES notation for [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate?
The canonical SMILES for [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3CC(=O)C[C@]32[C@H]2[C@@H](O)[C@H](OC(C)=O)[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C.
What is the InChIKey of [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate?
The InChIKey is BERMERYMXVSGPF-OXHPQZSKSA-N. The full InChI is InChI=1S/C30H38O8/c1-15(31)36-22-12-21-27(3,4)38-23-11-18(33)13-30(21,23)25-24(34)26(37-16(2)32)28(5)19(17-9-10-35-14-17)7-8-20(28)29(22,25)6/h8-10,14,19,21-26,34H,7,11-13H2,1-6H3/t19-,21-,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1.
What are the key properties of [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate?
[(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate has a molecular weight of 526.63 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,9R,11R,12R,16S,17S,18R,19R)-18-acetyloxy-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.02,6.02,9.013,17]nonadec-13-en-11-yl] acetate is sourced from PubChem (CID 11016846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).