[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate

C36H28O8 — CID 46945298

IUPAC[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@H]1c3ccc(OC(C)=O)cc3[C@@H]2[C@H]2c3ccc(OC(C)=O)cc3[C@@H]1c1ccc(OC(C)=O)cc12
InChIInChI=1S/C36H28O8/c1-17(37)41-21-5-9-25-29(13-21)33-26-10-6-22(42-18(2)38)14-30(26)34(25)36-28-12-8-23(43-19(3)39)15-31(28)35(33)27-11-7-24(16-32(27)36)44-20(4)40/h5-16,33-36H,1-4H3/t33-,34-,35+,36+
InChIKeyGFOJUFCEDBVKKN-IHAKKMGISA-N
MW588.61 g/mol
LogP6.26
Rot. Bonds4

About [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate

[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate (PubChem CID 46945298) has the molecular formula C36H28O8 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate.

Molecular Properties

Compound Name[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
PubChem CID46945298
Molecular FormulaC36H28O8
Molecular Weight588.61 g/mol
Exact Mass588.18
IUPAC Name[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@H]1c3ccc(OC(C)=O)cc3[C@@H]2[C@H]2c3ccc(OC(C)=O)cc3[C@@H]1c1ccc(OC(C)=O)cc12
InChIInChI=1S/C36H28O8/c1-17(37)41-21-5-9-25-29(13-21)33-26-10-6-22(42-18(2)38)14-30(26)34(25)36-28-12-8-23(43-19(3)39)15-31(28)35(33)27-11-7-24(16-32(27)36)44-20(4)40/h5-16,33-36H,1-4H3/t33-,34-,35+,36+
InChIKeyGFOJUFCEDBVKKN-IHAKKMGISA-N
XLogP6.26
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate with MolForge

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Related Compounds

[(1R,2R,9R,10R)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945296
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate
CID 10867765
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-amino-4-methylphenyl) acetate
CID 66838768
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
triphenylen-2-yl acetate;hydrochloride
CID 142787711

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate?
The IUPAC name of [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate (CID 46945298) is [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate.
What is the SMILES notation for [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate?
The canonical SMILES for [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate is CC(=O)Oc1ccc2c(c1)[C@H]1c3ccc(OC(C)=O)cc3[C@@H]2[C@H]2c3ccc(OC(C)=O)cc3[C@@H]1c1ccc(OC(C)=O)cc12.
What is the InChIKey of [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate?
The InChIKey is GFOJUFCEDBVKKN-IHAKKMGISA-N. The full InChI is InChI=1S/C36H28O8/c1-17(37)41-21-5-9-25-29(13-21)33-26-10-6-22(42-18(2)38)14-30(26)34(25)36-28-12-8-23(43-19(3)39)15-31(28)35(33)27-11-7-24(16-32(27)36)44-20(4)40/h5-16,33-36H,1-4H3/t33-,34-,35+,36+.
What are the key properties of [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate?
[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate has a molecular weight of 588.61 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate is sourced from PubChem (CID 46945298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).