[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

C23H34O6 — CID 99601987

IUPAC[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
SMILESCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O6/c1-13(24)28-12-18(26)22(27)9-6-16-15-10-19-23(29-19)11-14(25)4-7-21(23,3)17(15)5-8-20(16,22)2/h14-17,19,25,27H,4-12H2,1-3H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+/m1/s1
InChIKeyTWTQAUNDMFWPEE-SHCCEULQSA-N
MW406.52 g/mol
LogP2.38
Rot. Bonds3

About [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

[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 (PubChem CID 99601987) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99601987
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O6/c1-13(24)28-12-18(26)22(27)9-6-16-15-10-19-23(29-19)11-14(25)4-7-21(23,3)17(15)5-8-20(16,22)2/h14-17,19,25,27H,4-12H2,1-3H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+/m1/s1
InChIKeyTWTQAUNDMFWPEE-SHCCEULQSA-N
XLogP2.38
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205
1-[(1S,2S,4R,9S,10S,13S,14R,17S,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99569603
1-[(1S,2R,4R,9R,10S,13S,14R,17R,19S,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 124898474
1-[(1S,2S,4S,9R,10S,13S,14R,17S,19R,21R)-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-9-yl]ethanone
CID 99568204
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
[2-[(5R,8S,9R,10R,13R,14S,17R)-17-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11890305
1-[(1S,2R,5S,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
CID 6455395
[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 134990780
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [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?
The InChIKey is TWTQAUNDMFWPEE-SHCCEULQSA-N. The full InChI is InChI=1S/C23H34O6/c1-13(24)28-12-18(26)22(27)9-6-16-15-10-19-23(29-19)11-14(25)4-7-21(23,3)17(15)5-8-20(16,22)2/h14-17,19,25,27H,4-12H2,1-3H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 406.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 99601987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).