[(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

C29H34O7 — CID 71297197

IUPAC[(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
SMILESCOC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@H](OC(C)=O)C[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O
InChIInChI=1S/C29H34O7/c1-15(30)35-18-13-27(5)17(16-9-11-34-14-16)12-20-29(27,36-20)28(6)22(18)26(4)10-8-19(31)25(2,3)23(26)21(33-7)24(28)32/h8-11,14,17-18,20,22H,12-13H2,1-7H3/t17-,18+,20+,22+,26+,27-,28-,29+/m0/s1
InChIKeyQKNUMVHALYTJQK-MIDIMEQDSA-N
MW494.58 g/mol
LogP4.52
Rot. Bonds3

About [(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

[(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 (PubChem CID 71297197) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71297197
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name[(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
SMILESCOC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@H](OC(C)=O)C[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O
InChIInChI=1S/C29H34O7/c1-15(30)35-18-13-27(5)17(16-9-11-34-14-16)12-20-29(27,36-20)28(6)22(18)26(4)10-8-19(31)25(2,3)23(26)21(33-7)24(28)32/h8-11,14,17-18,20,22H,12-13H2,1-7H3/t17-,18+,20+,22+,26+,27-,28-,29+/m0/s1
InChIKeyQKNUMVHALYTJQK-MIDIMEQDSA-N
XLogP4.52
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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-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
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
[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
(2S,3S,4S,5R,6R)-6-[[(1R,2R,4R,6S,7S,10R,11R,14S)-17-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-18-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-14-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163025080

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2[C@H](OC(C)=O)C[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O.
What is the InChIKey of [(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?
The InChIKey is QKNUMVHALYTJQK-MIDIMEQDSA-N. The full InChI is InChI=1S/C29H34O7/c1-15(30)35-18-13-27(5)17(16-9-11-34-14-16)12-20-29(27,36-20)28(6)22(18)26(4)10-8-19(31)25(2,3)23(26)21(33-7)24(28)32/h8-11,14,17-18,20,22H,12-13H2,1-7H3/t17-,18+,20+,22+,26+,27-,28-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.58 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71297197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).