(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol

C70H38S — CID 170260945

IUPAC(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol
SMILESSC12C3CC4C5C6CC7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18CC%19C%20C%21CC%22C%23C%24C%25C%26C%27C%28C%29C%30C1C1%31C%30%32C%29%30C%28%29C%27%28C%26%27C%25%26C%24%25C%23%24C%21%22C%20%21C%19%18C%17%18C%16%17C%15%16C%14%15C%13%14C%12%13C%11%12C%10%11C9%10C89C67C56C43C21C69C%10%31C%11%32C%12%30C%13%29C%14%28C%15%27C%16%26C%17%25C%21%18%24
InChIInChI=1S/C70H38S/c71-38-12-4-11-14-7-3-10-17-20-23-25-28-27-24-21-18-15-8-1-5-13-6-2-9-16-19-22-26-29-30-31-32-33(38)59-58(32)57(31)56(30)55(29)51(26)48(22)45(19)42(16)35(6,9)39(13)34(5,8)41(15)44(18)47(21)50(24)53(27)54(28)52(25)49(23)46(20)43(17)36(7,10)40(14)37(11,12)60(38,59)62(40,43)70(46,59)69(49,58)68(52,57)67(54,56)66(53,55)65(50,51)64(47,48)63(44,45)61(39,41)42/h5-33,71H,1-4H2
InChIKeyAADRNUGUWXUHOS-UHFFFAOYSA-N
MW911.14 g/mol
LogP5.30
Rot. Bonds

About (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol

(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol (PubChem CID 170260945) has the molecular formula C70H38S and a molecular weight of 911.14 g/mol. Its IUPAC name is (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol.

Molecular Properties

Compound Name(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol
PubChem CID170260945
Molecular FormulaC70H38S
Molecular Weight911.14 g/mol
Exact Mass910.27
IUPAC Name(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol
SMILESSC12C3CC4C5C6CC7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18CC%19C%20C%21CC%22C%23C%24C%25C%26C%27C%28C%29C%30C1C1%31C%30%32C%29%30C%28%29C%27%28C%26%27C%25%26C%24%25C%23%24C%21%22C%20%21C%19%18C%17%18C%16%17C%15%16C%14%15C%13%14C%12%13C%11%12C%10%11C9%10C89C67C56C43C21C69C%10%31C%11%32C%12%30C%13%29C%14%28C%15%27C%16%26C%17%25C%21%18%24
InChIInChI=1S/C70H38S/c71-38-12-4-11-14-7-3-10-17-20-23-25-28-27-24-21-18-15-8-1-5-13-6-2-9-16-19-22-26-29-30-31-32-33(38)59-58(32)57(31)56(30)55(29)51(26)48(22)45(19)42(16)35(6,9)39(13)34(5,8)41(15)44(18)47(21)50(24)53(27)54(28)52(25)49(23)46(20)43(17)36(7,10)40(14)37(11,12)60(38,59)62(40,43)70(46,59)69(49,58)68(52,57)67(54,56)66(53,55)65(50,51)64(47,48)63(44,45)61(39,41)42/h5-33,71H,1-4H2
InChIKeyAADRNUGUWXUHOS-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.14
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol with MolForge

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Related Compounds

tetracosahectacyclo[65.3.3.24,72.26,7.28,9.210,11.212,13.214,15.216,17.218,19.220,21.222,23.224,25.226,27.228,29.230,31.234,35.236,39.240,41.242,43.244,45.246,47.248,49.250,51.252,53.254,55.256,57.258,59.260,61.262,63.264,65.166,73.03,71.069,73.070,72.3101,103.275,78.15,132.179,131.180,130.181,129.182,128.183,127.184,126.185,125.186,124.187,123.188,122.189,121.190,120.191,119.192,118.193,117.194,116.195,115.196,114.197,113.198,112.199,111.1100,110.032,106.038,104.071,76.074,75.074,77.076,133.077,160.078,79.080,81.082,83.084,85.086,87.088,89.090,91.092,93.094,95.096,97.098,99.0100,101.0102,103.0102,157.0104,105.0105,156.0106,107.0107,156.0108,109.0108,157.0109,158.0110,111.0112,113.0114,115.0116,117.0118,119.0120,121.0122,123.0124,125.0126,127.0128,129.0130,131.0132,159.0133,160.0134,135.0134,159.0135,136.0136,137.0137,138.0138,139.0139,140.0140,141.0141,142.0142,143.0143,144.0144,145.0145,146.0146,147.0147,148.0148,149.0149,150.0150,151.0151,152.0152,153.0153,154.0154,155.0155,158]hexacontahectane
CID 140590369
hentetracontacyclo[22.3.3.24,29.25,6.27,8.29,10.211,14.217,18.219,20.221,22.115,16.123,30.03,28.012,15.026,30.027,29.336,38.132,48.135,47.139,41.013,42.028,33.031,32.031,34.033,48.034,49.035,36.037,38.037,53.039,40.040,41.042,43.043,51.044,45.044,52.045,53.046,47.046,54.049,50.050,54.051,52]tetrapentacontane
CID 174150957
tetrapentacontacyclo[23.5.5.44,34.26,7.28,9.212,13.214,15.216,19.220,21.222,23.124,35.03,31.027,35.028,34.029,33.030,32.538,42.443,44.349,53.247,48.15,54.137,41.010,50.018,46.031,40.032,39.033,38.036,37.036,41.039,68.040,55.042,43.044,45.045,60.046,47.048,49.050,51.051,58.052,53.052,57.054,67.055,68.056,63.056,67.057,62.058,59.059,62.060,61.061,64.063,66.064,65.065,70.066,69.069,70]heptacontane
CID 20651980
CID 59104663
CID 59104663
dotetracontacyclo[19.5.5.44,30.26,7.210,11.212,13.214,17.218,19.120,31.03,27.023,31.024,30.025,29.026,28.534,38.239,42.15,46.133,37.143,45.08,44.016,40.027,36.028,35.029,34.032,33.032,37.035,54.036,47.038,39.040,41.041,50.042,43.044,45.046,53.047,54.048,49.048,53.049,52.050,51.051,56.052,55.055,56]hexapentacontane
CID 59751642
CID 58783092
CID 58783092
octatetracontacyclo[21.5.5.44,32.25,6.27,8.211,12.213,14.218,19.220,21.115,17.122,33.03,29.025,33.026,32.027,31.028,30.536,40.346,50.244,45.135,39.137,51.09,47.029,38.030,37.031,36.034,35.034,39.038,51.040,41.041,59.042,43.042,57.043,44.045,46.047,48.048,55.049,50.049,54.052,53.052,62.053,61.054,60.055,56.056,60.057,59.058,61.058,63.062,63]trihexacontane
CID 140616722
CID 20714832
CID 20714832
CID 20652954
CID 20652954
CID 140625573
CID 140625573
1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane
CID 174084191
CID 59721921
CID 59721921

Frequently Asked Questions

What is the IUPAC name of (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol?
The IUPAC name of (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol (CID 170260945) is (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol.
What is the SMILES notation for (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol?
The canonical SMILES for (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol is SC12C3CC4C5C6CC7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18CC%19C%20C%21CC%22C%23C%24C%25C%26C%27C%28C%29C%30C1C1%31C%30%32C%29%30C%28%29C%27%28C%26%27C%25%26C%24%25C%23%24C%21%22C%20%21C%19%18C%17%18C%16%17C%15%16C%14%15C%13%14C%12%13C%11%12C%10%11C9%10C89C67C56C43C21C69C%10%31C%11%32C%12%30C%13%29C%14%28C%15%27C%16%26C%17%25C%21%18%24.
What is the InChIKey of (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol?
The InChIKey is AADRNUGUWXUHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38S/c71-38-12-4-11-14-7-3-10-17-20-23-25-28-27-24-21-18-15-8-1-5-13-6-2-9-16-19-22-26-29-30-31-32-33(38)59-58(32)57(31)56(30)55(29)51(26)48(22)45(19)42(16)35(6,9)39(13)34(5,8)41(15)44(18)47(21)50(24)53(27)54(28)52(25)49(23)46(20)43(17)36(7,10)40(14)37(11,12)60(38,59)62(40,43)70(46,59)69(49,58)68(52,57)67(54,56)66(53,55)65(50,51)64(47,48)63(44,45)61(39,41)42/h5-33,71H,1-4H2.
What are the key properties of (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol?
(4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol has a molecular weight of 911.14 g/mol, XLogP of 5.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-dopentacontacyclo[18.14.14.236,39.240,41.242,43.244,45.246,47.121,48.134,35.03,34.04,33.05,32.06,31.07,30.08,29.09,28.010,27.011,26.012,25.013,24.014,23.016,23.017,22.018,21.622,54.130,55.131,56.132,57.133,60.024,70.025,69.026,68.027,67.028,66.029,65.038,59.049,50.049,70.050,69.051,52.051,68.052,67.053,54.053,66.055,56.057,58.058,61.059,60.061,62.062,63.063,64.064,65]heptacontane-4-thiol is sourced from PubChem (CID 170260945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).