[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate

C27H26O10 — CID 163015422

IUPAC[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
SMILESCOc1cc2c(cc1OC(C)=O)[C@@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@H](C2)[C@@H]1COC(C)=O
InChIInChI=1S/C27H26O10/c1-12(28)34-11-21-19-6-16-7-22(33-5)23(35-13(2)29)8-17(16)26(21)18-9-24(36-14(3)30)25(37-15(4)31)10-20(18)27(19)32/h7-10,19,21,26H,6,11H2,1-5H3/t19-,21+,26-/m1/s1
InChIKeyKELYKXIEBFGAKA-BNIKKZEQSA-N
MW510.50 g/mol
LogP3.15
Rot. Bonds6

About [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate

[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate (PubChem CID 163015422) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate.

Molecular Properties

Compound Name[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
PubChem CID163015422
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
SMILESCOc1cc2c(cc1OC(C)=O)[C@@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@H](C2)[C@@H]1COC(C)=O
InChIInChI=1S/C27H26O10/c1-12(28)34-11-21-19-6-16-7-22(33-5)23(35-13(2)29)8-17(16)26(21)18-9-24(36-14(3)30)25(37-15(4)31)10-20(18)27(19)32/h7-10,19,21,26H,6,11H2,1-5H3/t19-,21+,26-/m1/s1
InChIKeyKELYKXIEBFGAKA-BNIKKZEQSA-N
XLogP3.15
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate?
The IUPAC name of [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate (CID 163015422) is [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate.
What is the SMILES notation for [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate?
The canonical SMILES for [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate is COc1cc2c(cc1OC(C)=O)[C@@H]1c3cc(OC(C)=O)c(OC(C)=O)cc3C(=O)[C@H](C2)[C@@H]1COC(C)=O.
What is the InChIKey of [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate?
The InChIKey is KELYKXIEBFGAKA-BNIKKZEQSA-N. The full InChI is InChI=1S/C27H26O10/c1-12(28)34-11-21-19-6-16-7-22(33-5)23(35-13(2)29)8-17(16)26(21)18-9-24(36-14(3)30)25(37-15(4)31)10-20(18)27(19)32/h7-10,19,21,26H,6,11H2,1-5H3/t19-,21+,26-/m1/s1.
What are the key properties of [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate?
[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate has a molecular weight of 510.50 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate is sourced from PubChem (CID 163015422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).