ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate

C34H56O5 — CID 122180187

IUPACethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate
SMILESCCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC
InChIInChI=1S/C34H56O5/c1-10-37-25(35)20-31(7)23(30(5,6)28(36)38-11-2)14-15-33(9)24(31)13-12-22-26-27-29(3,4)16-18-34(26,21-39-27)19-17-32(22,33)8/h22-24,26-27H,10-21H2,1-9H3/t22-,23+,24-,26+,27-,31+,32-,33-,34-/m1/s1
InChIKeyNLTGUYWZLQPDKB-WKKZMNEXSA-N
MW544.82 g/mol
LogP7.60
Rot. Bonds6

About ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate

ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate (PubChem CID 122180187) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate
PubChem CID122180187
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Nameethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate
SMILESCCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC
InChIInChI=1S/C34H56O5/c1-10-37-25(35)20-31(7)23(30(5,6)28(36)38-11-2)14-15-33(9)24(31)13-12-22-26-27-29(3,4)16-18-34(26,21-39-27)19-17-32(22,33)8/h22-24,26-27H,10-21H2,1-9H3/t22-,23+,24-,26+,27-,31+,32-,33-,34-/m1/s1
InChIKeyNLTGUYWZLQPDKB-WKKZMNEXSA-N
XLogP7.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[(1R,4R,5R,13R,19R)-4,5,9,9,13,20,20-heptamethyl-10-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-ylidene]acetate
CID 171156931
2-[(4R,5R,9R,15R)-9-(cyanomethyl)-4,5,9,19,19-pentamethyl-16-oxapentacyclo[13.2.2.01,14.04,13.05,10]nonadecan-8-yl]-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
CID 86577246
[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
CID 51894861
4-[[(1S,4R,5R,8S,10R,13R,14R,17R,18S,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795352
4-[[(1R,4R,5R,8S,10R,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 95795351
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867893
4-[[(1S,4R,5R,8S,10S,13R,14R,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-oxobutanoic acid
CID 124867892
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethyl-octylazanium
CID 89243899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate (CID 122180187) is ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate is CCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate?
The InChIKey is NLTGUYWZLQPDKB-WKKZMNEXSA-N. The full InChI is InChI=1S/C34H56O5/c1-10-37-25(35)20-31(7)23(30(5,6)28(36)38-11-2)14-15-33(9)24(31)13-12-22-26-27-29(3,4)16-18-34(26,21-39-27)19-17-32(22,33)8/h22-24,26-27H,10-21H2,1-9H3/t22-,23+,24-,26+,27-,31+,32-,33-,34-/m1/s1.
What are the key properties of ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate?
ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate has a molecular weight of 544.82 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4R,5R,8R,9R,10R,13R,14R,15R)-9-(2-ethoxy-2-oxoethyl)-4,5,9,16,16-pentamethyl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-8-yl]-2-methylpropanoate is sourced from PubChem (CID 122180187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).