[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate

C23H32O6 — CID 540967

IUPAC[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(=O)CCC4(C)C34OC4CC21C
InChIInChI=1S/C23H32O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h14,16-17,19,27H,4-12H2,1-3H3
InChIKeyBVRNETYRLOEJKT-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.59
Rot. Bonds3

About [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate

[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate (PubChem CID 540967) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate
PubChem CID540967
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(=O)CCC4(C)C34OC4CC21C
InChIInChI=1S/C23H32O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h14,16-17,19,27H,4-12H2,1-3H3
InChIKeyBVRNETYRLOEJKT-UHFFFAOYSA-N
XLogP2.59
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
[2-[(5R,8R,9R,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 162975850
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
(2S,7S,10S,11S,13S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-5-one
CID 88713801
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
(1S,2S,7S,10S,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-5,14-dione
CID 11500437
[2-[(1R,2S,8S,10S,11R,14R,15R,17R)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035407
[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035406
[2-[(1S,2R,5R,7R,9S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 99601987
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355493
4-[[17-(2-acetyloxyacetyl)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-4-oxobutanoic acid
CID 24843109
[2-[(8R,9S,10S,11R,13S,14R,17S)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124937910

Frequently Asked Questions

What is the IUPAC name of [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate (CID 540967) is [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(=O)CCC4(C)C34OC4CC21C.
What is the InChIKey of [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate?
The InChIKey is BVRNETYRLOEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h14,16-17,19,27H,4-12H2,1-3H3.
What are the key properties of [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate?
[2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate has a molecular weight of 404.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 540967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).