2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane

C36H54O5S — CID 135050319

IUPAC2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane
SMILESCCOC1CC2C3CCC([C@H](C)CC(CC4(C)OCCO4)S(=O)(=O)c4ccccc4)C3(C)CCC2C2(C)CC[C@@H]3CC132
InChIInChI=1S/C36H54O5S/c1-6-39-32-21-28-30-13-12-29(33(30,3)16-15-31(28)34(4)17-14-25-22-36(25,32)34)24(2)20-27(23-35(5)40-18-19-41-35)42(37,38)26-10-8-7-9-11-26/h7-11,24-25,27-32H,6,12-23H2,1-5H3/t24-,25-,27?,28?,29?,30?,31?,32?,33?,34?,36?/m1/s1
InChIKeyLHZJIJYYOYJNFS-LMVDTICRSA-N
MW598.89 g/mol
LogP7.68
Rot. Bonds9

About 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane

2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane (PubChem CID 135050319) has the molecular formula C36H54O5S and a molecular weight of 598.89 g/mol. Its IUPAC name is 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane
PubChem CID135050319
Molecular FormulaC36H54O5S
Molecular Weight598.89 g/mol
Exact Mass598.37
IUPAC Name2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane
SMILESCCOC1CC2C3CCC([C@H](C)CC(CC4(C)OCCO4)S(=O)(=O)c4ccccc4)C3(C)CCC2C2(C)CC[C@@H]3CC132
InChIInChI=1S/C36H54O5S/c1-6-39-32-21-28-30-13-12-29(33(30,3)16-15-31(28)34(4)17-14-25-22-36(25,32)34)24(2)20-27(23-35(5)40-18-19-41-35)42(37,38)26-10-8-7-9-11-26/h7-11,24-25,27-32H,6,12-23H2,1-5H3/t24-,25-,27?,28?,29?,30?,31?,32?,33?,34?,36?/m1/s1
InChIKeyLHZJIJYYOYJNFS-LMVDTICRSA-N
XLogP7.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.89
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
CID 134451726
(2R)-2-[(1S,2S)-1-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl]-3-methylbutane-1,3-diol
CID 11973246
(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol
CID 11973345
(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
(1S,2R,5R,7R,8R,10R,11S,15S)-14-(benzenesulfonylmethyl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-ene
CID 134886892
methyl (4R)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
CID 134982790
methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
CID 134982791
(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5-methylhex-5-en-3-ol
CID 135048498
(1S,2S,5R,6R,9S,10R,13S,15S,18R,20S)-18-(benzenesulfonylmethyl)-15-methoxy-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosane
CID 10675296
(1S,2S,5R,6R,9S,10R,13S,15R,18R,20S)-18-(benzenesulfonylmethyl)-15-methoxy-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosane
CID 10817570
(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10863660
(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(benzenesulfinyl)ethyl]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 11038571

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane (CID 135050319) is 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane is CCOC1CC2C3CCC([C@H](C)CC(CC4(C)OCCO4)S(=O)(=O)c4ccccc4)C3(C)CCC2C2(C)CC[C@@H]3CC132.
What is the InChIKey of 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane?
The InChIKey is LHZJIJYYOYJNFS-LMVDTICRSA-N. The full InChI is InChI=1S/C36H54O5S/c1-6-39-32-21-28-30-13-12-29(33(30,3)16-15-31(28)34(4)17-14-25-22-36(25,32)34)24(2)20-27(23-35(5)40-18-19-41-35)42(37,38)26-10-8-7-9-11-26/h7-11,24-25,27-32H,6,12-23H2,1-5H3/t24-,25-,27?,28?,29?,30?,31?,32?,33?,34?,36?/m1/s1.
What are the key properties of 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane?
2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane has a molecular weight of 598.89 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-(benzenesulfonyl)-4-[(5R)-8-ethoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 135050319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).