[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate

C28H34O8 — CID 88761123

IUPAC[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C28H34O8/c1-15-11-22-21-8-7-19-12-20(34-17(3)30)9-10-25(19,5)28(21)24(36-28)13-26(22,6)27(15,35-18(4)31)23(32)14-33-16(2)29/h7,9-10,12,15,21-22,24H,8,11,13-14H2,1-6H3/t15-,21+,22+,24+,25+,26+,27+,28-/m1/s1
InChIKeyZZGIBZAOHQUBNG-HVAPWZAFSA-N
MW498.57 g/mol
LogP3.59
Rot. Bonds5

About [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate

[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate (PubChem CID 88761123) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
PubChem CID88761123
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C
InChIInChI=1S/C28H34O8/c1-15-11-22-21-8-7-19-12-20(34-17(3)30)9-10-25(19,5)28(21)24(36-28)13-26(22,6)27(15,35-18(4)31)23(32)14-33-16(2)29/h7,9-10,12,15,21-22,24H,8,11,13-14H2,1-6H3/t15-,21+,22+,24+,25+,26+,27+,28-/m1/s1
InChIKeyZZGIBZAOHQUBNG-HVAPWZAFSA-N
XLogP3.59
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
[2-[(1R,2S,10S,11S,14S,15S)-5-acetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate
CID 88760813
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-8-fluoro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881605
[2-[(1S,2S,8S,10S,11S,13R,14R,15S,17S)-14-acetyloxy-8-chloro-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 88762722
[2-(16-acetyloxy-7-hydroxy-6,8,19-trimethyl-7-pentacyclo[9.8.0.01,4.06,10.014,19]nonadeca-13,15,17-trienyl)-2-oxoethyl] acetate
CID 123790074
[2-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610
[2-[(1R,2S,10S,11S,14R,15S)-5,14-diacetyloxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-dien-14-yl]-2-oxoethyl] acetate
CID 57013025
[2-[(4S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-9-bromo-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70560621
ethyl [2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] carbonate
CID 102319841
[(1S,2S,10S,11S,13R,14R,15S,17S)-14-(2-acetyloxyacetyl)-13-(fluoromethyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] benzoate
CID 88768283

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate (CID 88761123) is [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C.
What is the InChIKey of [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
The InChIKey is ZZGIBZAOHQUBNG-HVAPWZAFSA-N. The full InChI is InChI=1S/C28H34O8/c1-15-11-22-21-8-7-19-12-20(34-17(3)30)9-10-25(19,5)28(21)24(36-28)13-26(22,6)27(15,35-18(4)31)23(32)14-33-16(2)29/h7,9-10,12,15,21-22,24H,8,11,13-14H2,1-6H3/t15-,21+,22+,24+,25+,26+,27+,28-/m1/s1.
What are the key properties of [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate?
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate has a molecular weight of 498.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,10S,11S,13R,14R,15S,17S)-5,14-diacetyloxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,5,7-trien-14-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88761123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).