(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane

C60H84 — CID 134943434

IUPAC(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane
SMILESC1C2CC3CC4C[C@H]5C[C@H]6C[C@H]7C[C@H]8C[C@H]9C[C@@H]%10CC%11CC%12CC1C1C%13CC%14CC(CC%15C[C@H](C[C@@H]%16C[C@H](C[C@@H]%17C[C@H](C[C@H]%18CC(CC(C%13)C%121)C%11C%10%18)C9C8%17)C7C%166)C5C4%15)C3C2%14
InChIInChI=1S/C60H84/c1-25-13-27-2-31-17-37-7-41-21-45-11-46-22-42-8-38-18-32-3-28-14-26(1)50-30-4-29(49(25)50)15-33-5-35(53(31)51(27)33)19-39-9-43(57(41)55(37)39)23-47-12-48(60(46)59(45)47)24-44-10-40(56(38)58(42)44)20-36-6-34(16-30)52(28)54(32)36/h25-60H,1-24H2/t25-,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?,55?,56?,57?,58?,59?,60?
InChIKeyDMGQLFJLJNUNTG-MCXNWFABSA-N
MW805.33 g/mol
LogP13.79
Rot. Bonds

About (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane

(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane (PubChem CID 134943434) has the molecular formula C60H84 and a molecular weight of 805.33 g/mol. Its IUPAC name is (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane.

Molecular Properties

Compound Name(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane
PubChem CID134943434
Molecular FormulaC60H84
Molecular Weight805.33 g/mol
Exact Mass804.66
IUPAC Name(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane
SMILESC1C2CC3CC4C[C@H]5C[C@H]6C[C@H]7C[C@H]8C[C@H]9C[C@@H]%10CC%11CC%12CC1C1C%13CC%14CC(CC%15C[C@H](C[C@@H]%16C[C@H](C[C@@H]%17C[C@H](C[C@H]%18CC(CC(C%13)C%121)C%11C%10%18)C9C8%17)C7C%166)C5C4%15)C3C2%14
InChIInChI=1S/C60H84/c1-25-13-27-2-31-17-37-7-41-21-45-11-46-22-42-8-38-18-32-3-28-14-26(1)50-30-4-29(49(25)50)15-33-5-35(53(31)51(27)33)19-39-9-43(57(41)55(37)39)23-47-12-48(60(46)59(45)47)24-44-10-40(56(38)58(42)44)20-36-6-34(16-30)52(28)54(32)36/h25-60H,1-24H2/t25-,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?,55?,56?,57?,58?,59?,60?
InChIKeyDMGQLFJLJNUNTG-MCXNWFABSA-N
XLogP13.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.33
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane with MolForge

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Related Compounds

(3R,5R,8S,12R,17S,19S,22S,23S,24R,29S,32R)-dodecacyclo[15.13.1.13,26.05,25.08,24.010,22.012,21.014,19.018,29.020,28.023,27.030,32]dotriacontane
CID 58820692
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
tetracyclo[10.2.1.05,14.08,13]pentadecane
CID 13164121
3,5,9,10-tetramethyltricyclo[5.4.1.04,12]dodecane
CID 123629229
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
octacyclo[17.7.1.04,25.07,24.010,23.013,22.015,20.021,26]heptacosane
CID 101255308
pentacyclo[13.3.1.05,18.08,17.011,16]nonadecane
CID 59725363
4-cyclopentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 141155389
(1R,2S,3S,6S,7S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 130857696
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
tetracyclo[6.2.2.23,6.02,7]tetradecane
CID 14196498

Frequently Asked Questions

What is the IUPAC name of (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane?
The IUPAC name of (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane (CID 134943434) is (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane.
What is the SMILES notation for (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane?
The canonical SMILES for (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane is C1C2CC3CC4C[C@H]5C[C@H]6C[C@H]7C[C@H]8C[C@H]9C[C@@H]%10CC%11CC%12CC1C1C%13CC%14CC(CC%15C[C@H](C[C@@H]%16C[C@H](C[C@@H]%17C[C@H](C[C@H]%18CC(CC(C%13)C%121)C%11C%10%18)C9C8%17)C7C%166)C5C4%15)C3C2%14.
What is the InChIKey of (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane?
The InChIKey is DMGQLFJLJNUNTG-MCXNWFABSA-N. The full InChI is InChI=1S/C60H84/c1-25-13-27-2-31-17-37-7-41-21-45-11-46-22-42-8-38-18-32-3-28-14-26(1)50-30-4-29(49(25)50)15-33-5-35(53(31)51(27)33)19-39-9-43(57(41)55(37)39)23-47-12-48(60(46)59(45)47)24-44-10-40(56(38)58(42)44)20-36-6-34(16-30)52(28)54(32)36/h25-60H,1-24H2/t25-,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?,55?,56?,57?,58?,59?,60?.
What are the key properties of (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane?
(16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane has a molecular weight of 805.33 g/mol, XLogP of 13.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,21R,23R,25S,28S,30R,32S,34R,37R,39S,41R,46S)-nonadecacyclo[41.11.1.17,19.110,52.116,28.125,37.134,46.03,53.05,9.08,12.014,18.017,21.023,27.026,30.032,36.035,39.041,45.044,48.050,54]hexacontane is sourced from PubChem (CID 134943434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).