[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate

C25H34O7 — CID 11969448

IUPAC[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)[C@]1(O)CCC2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]34O[C@@H]4C[C@]21C
InChIInChI=1S/C25H34O7/c1-14(26)30-13-21(31-15(2)27)24(29)10-8-18-19-6-5-16-11-17(28)7-9-22(16,3)25(19)20(32-25)12-23(18,24)4/h11,18-21,29H,5-10,12-13H2,1-4H3/t18?,19-,20-,21?,22-,23-,24-,25+/m1/s1
InChIKeyAMXBIGHPECYSQG-KEBOQYJISA-N
MW446.54 g/mol
LogP2.88
Rot. Bonds4

About [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate

[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate (PubChem CID 11969448) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
PubChem CID11969448
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)[C@]1(O)CCC2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]34O[C@@H]4C[C@]21C
InChIInChI=1S/C25H34O7/c1-14(26)30-13-21(31-15(2)27)24(29)10-8-18-19-6-5-16-11-17(28)7-9-22(16,3)25(19)20(32-25)12-23(18,24)4/h11,18-21,29H,5-10,12-13H2,1-4H3/t18?,19-,20-,21?,22-,23-,24-,25+/m1/s1
InChIKeyAMXBIGHPECYSQG-KEBOQYJISA-N
XLogP2.88
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate with MolForge

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Related Compounds

[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
[(2S)-2-acetyloxy-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 92856055
3-[(1R,3R,5S,6S,7S,10S,11S,12S,20S)-6-hydroxy-5,20-dimethyl-17-oxo-2-oxahexacyclo[10.8.0.01,3.05,11.07,10.015,20]icos-15-en-6-yl]propanoic acid
CID 18600756
[(2S)-2-[(8R,9R,10R,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 125029837
[(2S)-2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 50989953
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 101198720
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 20716888
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate (CID 11969448) is [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate is CC(=O)OCC(OC(C)=O)[C@]1(O)CCC2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]34O[C@@H]4C[C@]21C.
What is the InChIKey of [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate?
The InChIKey is AMXBIGHPECYSQG-KEBOQYJISA-N. The full InChI is InChI=1S/C25H34O7/c1-14(26)30-13-21(31-15(2)27)24(29)10-8-18-19-6-5-16-11-17(28)7-9-22(16,3)25(19)20(32-25)12-23(18,24)4/h11,18-21,29H,5-10,12-13H2,1-4H3/t18?,19-,20-,21?,22-,23-,24-,25+/m1/s1.
What are the key properties of [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate?
[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate has a molecular weight of 446.54 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate is sourced from PubChem (CID 11969448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).