ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate

C31H52O2 — CID 10366822

IUPACethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4C[C@@]213
InChIInChI=1S/C31H52O2/c1-7-33-28(32)18-23-17-22-13-16-30(6)27-14-15-29(5)25(21(4)10-8-9-20(2)3)11-12-26(29)24(27)19-31(22,23)30/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,29-,30-,31-/m1/s1
InChIKeyOSYOJEQBCIZCOD-GDXCOLRISA-N
MW456.76 g/mol
LogP8.29
Rot. Bonds8

About ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate

ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate (PubChem CID 10366822) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate
PubChem CID10366822
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Nameethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4C[C@@]213
InChIInChI=1S/C31H52O2/c1-7-33-28(32)18-23-17-22-13-16-30(6)27-14-15-29(5)25(21(4)10-8-9-20(2)3)11-12-26(29)24(27)19-31(22,23)30/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,29-,30-,31-/m1/s1
InChIKeyOSYOJEQBCIZCOD-GDXCOLRISA-N
XLogP8.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate (CID 10366822) is ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate is CCOC(=O)C[C@@H]1C[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]5[C@@H]4C[C@@]213.
What is the InChIKey of ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate?
The InChIKey is OSYOJEQBCIZCOD-GDXCOLRISA-N. The full InChI is InChI=1S/C31H52O2/c1-7-33-28(32)18-23-17-22-13-16-30(6)27-14-15-29(5)25(21(4)10-8-9-20(2)3)11-12-26(29)24(27)19-31(22,23)30/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,29-,30-,31-/m1/s1.
What are the key properties of ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate?
ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate has a molecular weight of 456.76 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,5R,7S,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[8.7.0.02,8.05,8.011,15]heptadecanyl]acetate is sourced from PubChem (CID 10366822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).