[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate

C28H32O7 — CID 16757920

IUPAC[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIInChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16?,17?,19-,21?,25-,26+,27-,28+/m1/s1
InChIKeyAJTULIWKBMDPCJ-RJRNDHSQSA-N
MW480.56 g/mol
LogP4.43
Rot. Bonds2

About [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate

[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate (PubChem CID 16757920) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
PubChem CID16757920
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIInChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16?,17?,19-,21?,25-,26+,27-,28+/m1/s1
InChIKeyAJTULIWKBMDPCJ-RJRNDHSQSA-N
XLogP4.43
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate with MolForge

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Related Compounds

[(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-17-methoxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate
CID 71297197
(1R,2S,4S,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 163038993
(1R,2R,7S,10S,11R)-6-(furan-3-yl)-9,17-dihydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 129316567
(1R,2R,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
CID 154790325
(1R,2R,4R,6S,7S,9R,10R,11R)-6-(furan-3-yl)-9,17-dihydroxy-12-methoxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-16-ene-14,18-dione
CID 71297195
6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-one
CID 126500263
[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
[7-(furan-3-yl)-1,6,12,17-tetramethyl-20-oxo-3,10,15-trioxaheptacyclo[12.6.1.02,4.02,12.06,11.09,11.017,21]henicos-18-en-13-yl] 2-methylpropanoate
CID 163066868
[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
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
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate
CID 10032650

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate?
The IUPAC name of [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate (CID 16757920) is [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate?
The canonical SMILES for [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate is CC(=O)OC1C[C@@]2(C)C(c3ccoc3)C[C@H]3O[C@@]32[C@@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12.
What is the InChIKey of [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate?
The InChIKey is AJTULIWKBMDPCJ-RJRNDHSQSA-N. The full InChI is InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16?,17?,19-,21?,25-,26+,27-,28+/m1/s1.
What are the key properties of [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate?
[(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate has a molecular weight of 480.56 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7S,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate is sourced from PubChem (CID 16757920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).