(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane

C54H42 — CID 59330514

IUPAC(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane
SMILESC1C2C[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8C9[C@@H]%10[C@@H]%11[C@@H]%12[C@@H]%13[C@@H]%14[C@@H]%15[C@@H]%16[C@@H]%17[C@@H]%18CC%19CC%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C%34C1C23C%344C%335C%326C%317C%308C%299C%28%10C%27%11C%26%12C%25%13C%24%14C%23%15C%22%16C%21%17C%19%20%18
InChIInChI=1S/C54H42/c1-5-2-8-12-16-20-24-28-32-37-38-34-30-26-22-18-14-10-4-6-3-9-13-17-21-25-29-33-36-35-31-27-23-19-15-11-7(1)39(5,8)41(11,12)43(15,16)45(19,20)47(23,24)49(27,28)51(31,32)53(35,37)54(36,38)52(33,34)50(29,30)48(25,26)46(21,22)44(17,18)42(13,14)40(6,9)10/h5-38H,1-4H2/t5?,6?,7-,8?,9+,10?,11-,12?,13+,14?,15-,16?,17+,18?,19-,20?,21+,22?,23-,24?,25+,26?,27-,28?,29+,30?,31-,32?,33?,34?,35-,36+,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1
InChIKeyMCSQXTVNOGYEHW-LGZYSEGFSA-N
MW690.93 g/mol
LogP5.74
Rot. Bonds

About (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane

(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane (PubChem CID 59330514) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane.

Molecular Properties

Compound Name(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane
PubChem CID59330514
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane
SMILESC1C2C[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8C9[C@@H]%10[C@@H]%11[C@@H]%12[C@@H]%13[C@@H]%14[C@@H]%15[C@@H]%16[C@@H]%17[C@@H]%18CC%19CC%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C%34C1C23C%344C%335C%326C%317C%308C%299C%28%10C%27%11C%26%12C%25%13C%24%14C%23%15C%22%16C%21%17C%19%20%18
InChIInChI=1S/C54H42/c1-5-2-8-12-16-20-24-28-32-37-38-34-30-26-22-18-14-10-4-6-3-9-13-17-21-25-29-33-36-35-31-27-23-19-15-11-7(1)39(5,8)41(11,12)43(15,16)45(19,20)47(23,24)49(27,28)51(31,32)53(35,37)54(36,38)52(33,34)50(29,30)48(25,26)46(21,22)44(17,18)42(13,14)40(6,9)10/h5-38H,1-4H2/t5?,6?,7-,8?,9+,10?,11-,12?,13+,14?,15-,16?,17+,18?,19-,20?,21+,22?,23-,24?,25+,26?,27-,28?,29+,30?,31-,32?,33?,34?,35-,36+,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1
InChIKeyMCSQXTVNOGYEHW-LGZYSEGFSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane with MolForge

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Related Compounds

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pentadecacyclo[12.11.0.01,16.02,5.02,13.03,25.04,7.05,12.06,9.06,11.015,18.016,24.017,19.017,23.019,22]pentacosane
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CID 174243814
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CID 140625573
(13S,15S,16R,18S,45R,46S)-hexatriacontacyclo[26.2.2.25,26.26,25.27,24.28,9.210,11.216,19.220,21.222,23.113,15.127,32.03,31.030,32.14,33.112,44.018,45.031,50.033,34.034,36.035,37.035,50.036,38.037,39.038,40.039,52.040,52.041,42.041,51.042,48.043,44.043,47.045,46.046,49.047,49.048,51]dopentacontane
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Frequently Asked Questions

What is the IUPAC name of (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane?
The IUPAC name of (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane (CID 59330514) is (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane.
What is the SMILES notation for (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane?
The canonical SMILES for (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane is C1C2C[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@H]7[C@@H]8C9[C@@H]%10[C@@H]%11[C@@H]%12[C@@H]%13[C@@H]%14[C@@H]%15[C@@H]%16[C@@H]%17[C@@H]%18CC%19CC%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C%34C1C23C%344C%335C%326C%317C%308C%299C%28%10C%27%11C%26%12C%25%13C%24%14C%23%15C%22%16C%21%17C%19%20%18.
What is the InChIKey of (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane?
The InChIKey is MCSQXTVNOGYEHW-LGZYSEGFSA-N. The full InChI is InChI=1S/C54H42/c1-5-2-8-12-16-20-24-28-32-37-38-34-30-26-22-18-14-10-4-6-3-9-13-17-21-25-29-33-36-35-31-27-23-19-15-11-7(1)39(5,8)41(11,12)43(15,16)45(19,20)47(23,24)49(27,28)51(31,32)53(35,37)54(36,38)52(33,34)50(29,30)48(25,26)46(21,22)44(17,18)42(13,14)40(6,9)10/h5-38H,1-4H2/t5?,6?,7-,8?,9+,10?,11-,12?,13+,14?,15-,16?,17+,18?,19-,20?,21+,22?,23-,24?,25+,26?,27-,28?,29+,30?,31-,32?,33?,34?,35-,36+,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m0/s1.
What are the key properties of (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane?
(22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane has a molecular weight of 690.93 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (22S,23S,24S,25S,26S,27S,28S,29S,30R,32R,33R,34R,35R,36R,37R)-tetratriacontacyclo[35.1.1.14,36.15,35.16,34.17,33.18,32.19,31.110,30.111,29.112,28.113,27.114,26.115,25.116,24.117,23.118,20.03,39.022,54.039,40.040,41.041,42.042,43.043,44.044,45.045,46.046,47.047,48.048,49.049,50.050,51.051,52.052,53.053,54]tetrapentacontane is sourced from PubChem (CID 59330514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).