(4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane

C49H80 — CID 59827545

IUPAC(4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane
SMILESC[C@H]1CCC2CCC3CC4CCCC(C4)CC4CCC1[C@@H]4CC1C4CCC1CC1CCC[C@@H](C1)C1CCC(CC5CCCC(C5)C4)C1C[C@@H]23
InChIInChI=1S/C49H80/c1-31-11-12-37-13-14-39-23-32-5-2-7-34(21-32)25-42-17-19-44(31)48(42)30-47-40-15-16-41(47)28-36-9-4-10-38(27-36)45-20-18-43(49(45)29-46(37)39)26-35-8-3-6-33(22-35)24-40/h31-49H,2-30H2,1H3/t31-,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46-,47?,48+,49?/m0/s1
InChIKeyRQXPADFFDMYJLM-UWRHBHHGSA-N
MW669.18 g/mol
LogP14.16
Rot. Bonds

About (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane

(4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane (PubChem CID 59827545) has the molecular formula C49H80 and a molecular weight of 669.18 g/mol. Its IUPAC name is (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane.

Molecular Properties

Compound Name(4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane
PubChem CID59827545
Molecular FormulaC49H80
Molecular Weight669.18 g/mol
Exact Mass668.63
IUPAC Name(4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane
SMILESC[C@H]1CCC2CCC3CC4CCCC(C4)CC4CCC1[C@@H]4CC1C4CCC1CC1CCC[C@@H](C1)C1CCC(CC5CCCC(C5)C4)C1C[C@@H]23
InChIInChI=1S/C49H80/c1-31-11-12-37-13-14-39-23-32-5-2-7-34(21-32)25-42-17-19-44(31)48(42)30-47-40-15-16-41(47)28-36-9-4-10-38(27-36)45-20-18-43(49(45)29-46(37)39)26-35-8-3-6-33(22-35)24-40/h31-49H,2-30H2,1H3/t31-,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46-,47?,48+,49?/m0/s1
InChIKeyRQXPADFFDMYJLM-UWRHBHHGSA-N
XLogP14.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane?
The IUPAC name of (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane (CID 59827545) is (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane.
What is the SMILES notation for (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane?
The canonical SMILES for (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane is C[C@H]1CCC2CCC3CC4CCCC(C4)CC4CCC1[C@@H]4CC1C4CCC1CC1CCC[C@@H](C1)C1CCC(CC5CCCC(C5)C4)C1C[C@@H]23.
What is the InChIKey of (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane?
The InChIKey is RQXPADFFDMYJLM-UWRHBHHGSA-N. The full InChI is InChI=1S/C49H80/c1-31-11-12-37-13-14-39-23-32-5-2-7-34(21-32)25-42-17-19-44(31)48(42)30-47-40-15-16-41(47)28-36-9-4-10-38(27-36)45-20-18-43(49(45)29-46(37)39)26-35-8-3-6-33(22-35)24-40/h31-49H,2-30H2,1H3/t31-,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46-,47?,48+,49?/m0/s1.
What are the key properties of (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane?
(4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane has a molecular weight of 669.18 g/mol, XLogP of 14.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,20R,37S,45S)-45-methyldecacyclo[21.13.6.35,19.110,14.128,32.137,41.02,34.04,8.016,20.022,26]octatetracontane is sourced from PubChem (CID 59827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).