[(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate

C34H44O9 — CID 125181779

IUPAC[(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@H]43)C[C@@H]12
InChIInChI=1S/C34H44O9/c1-16(9-8-10-40-20(5)35)24-13-25-28(15-32(24,7)39)42-31(38)33(25)14-26-29-17(2)11-27-22(18(3)30(37)41-27)12-23(29)19(4)34(26,33)43-21(6)36/h13,16-17,22,25-29,39H,3,8-12,14-15H2,1-2,4-7H3/t16-,17-,22+,25-,26-,27-,28-,29-,32-,33+,34-/m1/s1
InChIKeySBGJPGSOZRPPED-GHGSMTKASA-N
MW596.72 g/mol
LogP4.37
Rot. Bonds6

About [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate

[(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate (PubChem CID 125181779) has the molecular formula C34H44O9 and a molecular weight of 596.72 g/mol. Its IUPAC name is [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate
PubChem CID125181779
Molecular FormulaC34H44O9
Molecular Weight596.72 g/mol
Exact Mass596.30
IUPAC Name[(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@H]43)C[C@@H]12
InChIInChI=1S/C34H44O9/c1-16(9-8-10-40-20(5)35)24-13-25-28(15-32(24,7)39)42-31(38)33(25)14-26-29-17(2)11-27-22(18(3)30(37)41-27)12-23(29)19(4)34(26,33)43-21(6)36/h13,16-17,22,25-29,39H,3,8-12,14-15H2,1-2,4-7H3/t16-,17-,22+,25-,26-,27-,28-,29-,32-,33+,34-/m1/s1
InChIKeySBGJPGSOZRPPED-GHGSMTKASA-N
XLogP4.37
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.72
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate with MolForge

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Related Compounds

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CID 164622494
4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate
CID 75600832
[(2R)-4-[(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-2-oxo-3a,4,8,8a-tetrahydrocyclohepta[b]furan-6-yl]butan-2-yl] acetate
CID 162901420
4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
CID 57343411
[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164623290
[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate
CID 23843937
(2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecan-11-yl) acetate
CID 163064926
6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 163038736
[(3aS,4S,7aR)-4-acetyloxy-5-[(2S)-5-acetyloxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylprop-2-enoate
CID 162890374
[(3aR,5R,7R,8S,9aS)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,6,7,8,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 163011729
(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
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[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate
CID 51031747

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate?
The IUPAC name of [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate (CID 125181779) is [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate.
What is the SMILES notation for [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate?
The canonical SMILES for [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=C(C)[C@@]4(OC(C)=O)[C@@H]3C[C@]43C(=O)O[C@@H]4C[C@@](C)(O)C([C@H](C)CCCOC(C)=O)=C[C@H]43)C[C@@H]12.
What is the InChIKey of [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate?
The InChIKey is SBGJPGSOZRPPED-GHGSMTKASA-N. The full InChI is InChI=1S/C34H44O9/c1-16(9-8-10-40-20(5)35)24-13-25-28(15-32(24,7)39)42-31(38)33(25)14-26-29-17(2)11-27-22(18(3)30(37)41-27)12-23(29)19(4)34(26,33)43-21(6)36/h13,16-17,22,25-29,39H,3,8-12,14-15H2,1-2,4-7H3/t16-,17-,22+,25-,26-,27-,28-,29-,32-,33+,34-/m1/s1.
What are the key properties of [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate?
[(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate has a molecular weight of 596.72 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3S,3'aS,6'R,7R,7'aR,9R,10S,11R,13R,14S)-14-acetyloxy-6'-hydroxy-6',9,15-trimethyl-4-methylidene-2',5-dioxospiro[6-oxatetracyclo[8.5.0.03,7.011,14]pentadec-1(15)-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-5'-yl]pentyl] acetate is sourced from PubChem (CID 125181779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).