ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene

C57H99N — CID 143644768

IUPACethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene
SMILESC=CCC1/C=C(\C)C[C@H](C)CCC2CC(C)(C(=C)C(=C)N3CCCCC3C(=C)C[C@H](/C(C)=C/C3CC[C@@H](C)C(CC)C3)[C@H](C)CCC1=C)C(C)CC2CC.CC.CC
InChIInChI=1S/C53H87N.2C2H6/c1-15-20-49-30-37(5)29-36(4)22-27-50-35-53(14,43(11)33-48(50)17-3)44(12)45(13)54-28-19-18-21-52(54)42(10)32-51(40(8)24-23-39(49)7)41(9)31-46-26-25-38(6)47(16-2)34-46;2*1-2/h15,30-31,36,38,40,43,46-52H,1,7,10,12-13,16-29,32-35H2,2-6,8-9,11,14H3;2*1-2H3/b37-30+,41-31+;;/t36-,38-,40-,43?,46?,47?,48?,49?,50?,51+,52?,53?;;/m1../s1
InChIKeyKELMKKKNJDFGQA-STFUJSICSA-N
MW798.43 g/mol
LogP17.94
Rot. Bonds6

About ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene

ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene (PubChem CID 143644768) has the molecular formula C57H99N and a molecular weight of 798.43 g/mol. Its IUPAC name is ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene.

Molecular Properties

Compound Nameethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene
PubChem CID143644768
Molecular FormulaC57H99N
Molecular Weight798.43 g/mol
Exact Mass797.78
IUPAC Nameethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene
SMILESC=CCC1/C=C(\C)C[C@H](C)CCC2CC(C)(C(=C)C(=C)N3CCCCC3C(=C)C[C@H](/C(C)=C/C3CC[C@@H](C)C(CC)C3)[C@H](C)CCC1=C)C(C)CC2CC.CC.CC
InChIInChI=1S/C53H87N.2C2H6/c1-15-20-49-30-37(5)29-36(4)22-27-50-35-53(14,43(11)33-48(50)17-3)44(12)45(13)54-28-19-18-21-52(54)42(10)32-51(40(8)24-23-39(49)7)41(9)31-46-26-25-38(6)47(16-2)34-46;2*1-2/h15,30-31,36,38,40,43,46-52H,1,7,10,12-13,16-29,32-35H2,2-6,8-9,11,14H3;2*1-2H3/b37-30+,41-31+;;/t36-,38-,40-,43?,46?,47?,48?,49?,50?,51+,52?,53?;;/m1../s1
InChIKeyKELMKKKNJDFGQA-STFUJSICSA-N
XLogP17.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.43
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The IUPAC name of ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene (CID 143644768) is ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene.
What is the SMILES notation for ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The canonical SMILES for ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene is C=CCC1/C=C(\C)C[C@H](C)CCC2CC(C)(C(=C)C(=C)N3CCCCC3C(=C)C[C@H](/C(C)=C/C3CC[C@@H](C)C(CC)C3)[C@H](C)CCC1=C)C(C)CC2CC.CC.CC.
What is the InChIKey of ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The InChIKey is KELMKKKNJDFGQA-STFUJSICSA-N. The full InChI is InChI=1S/C53H87N.2C2H6/c1-15-20-49-30-37(5)29-36(4)22-27-50-35-53(14,43(11)33-48(50)17-3)44(12)45(13)54-28-19-18-21-52(54)42(10)32-51(40(8)24-23-39(49)7)41(9)31-46-26-25-38(6)47(16-2)34-46;2*1-2/h15,30-31,36,38,40,43,46-52H,1,7,10,12-13,16-29,32-35H2,2-6,8-9,11,14H3;2*1-2H3/b37-30+,41-31+;;/t36-,38-,40-,43?,46?,47?,48?,49?,50?,51+,52?,53?;;/m1../s1.
What are the key properties of ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene?
ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene has a molecular weight of 798.43 g/mol, XLogP of 17.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(12S,13R,18E,21R)-25-ethyl-12-[(E)-1-[(4R)-3-ethyl-4-methylcyclohexyl]prop-1-en-2-yl]-1,13,19,21,27-pentamethyl-2,3,10,16-tetramethylidene-17-prop-2-enyl-4-azatricyclo[22.3.1.04,9]octacos-18-ene is sourced from PubChem (CID 143644768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).