[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate

C26H36O7 — CID 56620300

IUPAC[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate
SMILESCCOCOCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@]12C
InChIInChI=1S/C26H36O7/c1-4-30-15-31-14-23(29)32-13-21(28)20-8-7-18-19-6-5-16-11-17(27)9-10-25(16,3)26(19)22(33-26)12-24(18,20)2/h11,18-20,22H,4-10,12-15H2,1-3H3/t18-,19-,20+,22-,24-,25-,26+/m0/s1
InChIKeyRYWRPGHLRIHPOO-VIIYAQQKSA-N
MW460.57 g/mol
LogP3.39
Rot. Bonds8

About [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate

[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate (PubChem CID 56620300) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate.

Molecular Properties

Compound Name[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate
PubChem CID56620300
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate
SMILESCCOCOCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@]12C
InChIInChI=1S/C26H36O7/c1-4-30-15-31-14-23(29)32-13-21(28)20-8-7-18-19-6-5-16-11-17(27)9-10-25(16,3)26(19)22(33-26)12-24(18,20)2/h11,18-20,22H,4-10,12-15H2,1-3H3/t18-,19-,20+,22-,24-,25-,26+/m0/s1
InChIKeyRYWRPGHLRIHPOO-VIIYAQQKSA-N
XLogP3.39
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate with MolForge

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Related Compounds

[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
[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
(1R,2S,10S,11S,15S)-14-(1,2-dihydroxyethylidene)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 173371179
[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
sodium 4-[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoate
CID 53463926
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
(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
(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
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
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[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-7-propanoylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
CID 57050514

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate?
The IUPAC name of [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate (CID 56620300) is [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate.
What is the SMILES notation for [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate?
The canonical SMILES for [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate is CCOCOCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@]12C.
What is the InChIKey of [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate?
The InChIKey is RYWRPGHLRIHPOO-VIIYAQQKSA-N. The full InChI is InChI=1S/C26H36O7/c1-4-30-15-31-14-23(29)32-13-21(28)20-8-7-18-19-6-5-16-11-17(27)9-10-25(16,3)26(19)22(33-26)12-24(18,20)2/h11,18-20,22H,4-10,12-15H2,1-3H3/t18-,19-,20+,22-,24-,25-,26+/m0/s1.
What are the key properties of [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate?
[2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate has a molecular weight of 460.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,10S,11S,14S,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] 2-(ethoxymethoxy)acetate is sourced from PubChem (CID 56620300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).