2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid

C41H57NO3S2 — CID 162811944

IUPAC2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)[C@@H](Cc1cccc(CO)c1)CSSCc1ccccc1C2
InChIInChI=1S/C41H57NO3S2/c42-21-20-39-35-18-19-36(40(39)26-41(44)45)24-33-16-7-8-17-37(33)28-46-47-29-38(23-31-13-9-14-32(22-31)27-43)34(25-35)15-6-2-5-12-30-10-3-1-4-11-30/h2,6-9,13-14,16-19,22,30,34-36,38-40,43H,1,3-5,10-12,15,20-21,23-29,42H2,(H,44,45)/b6-2-/t34-,35+,36+,38+,39+,40+/m1/s1
InChIKeyJRFGDUWPWCOPAD-ZEHXODPMSA-N
MW676.05 g/mol
LogP9.65
Rot. Bonds12

About 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid

2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid (PubChem CID 162811944) has the molecular formula C41H57NO3S2 and a molecular weight of 676.05 g/mol. Its IUPAC name is 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
PubChem CID162811944
Molecular FormulaC41H57NO3S2
Molecular Weight676.05 g/mol
Exact Mass675.38
IUPAC Name2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)[C@@H](Cc1cccc(CO)c1)CSSCc1ccccc1C2
InChIInChI=1S/C41H57NO3S2/c42-21-20-39-35-18-19-36(40(39)26-41(44)45)24-33-16-7-8-17-37(33)28-46-47-29-38(23-31-13-9-14-32(22-31)27-43)34(25-35)15-6-2-5-12-30-10-3-1-4-11-30/h2,6-9,13-14,16-19,22,30,34-36,38-40,43H,1,3-5,10-12,15,20-21,23-29,42H2,(H,44,45)/b6-2-/t34-,35+,36+,38+,39+,40+/m1/s1
InChIKeyJRFGDUWPWCOPAD-ZEHXODPMSA-N
XLogP9.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid with MolForge

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Related Compounds

2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-13-benzyl-14-[(Z)-5-cyclohexylpent-2-enyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid
CID 163063071
2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid
CID 163160078
(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid
CID 162850702
2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid
CID 162811577
2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid
CID 163070355
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
N-(3-cyclopentylpropyl)-1-[3-(hydroxymethyl)phenyl]methanesulfonamide
CID 106014654
(2R,3S)-2-[(1R,5R,6R)-6-(2-aminoethyl)-5-[(2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]-2-(1-phenylcyclohexyl)cyclohex-3-en-1-yl]-3-hydroxybutanoic acid
CID 162805502
(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017288
12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017286
2-cyclobutyl-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 103710693
2-phenylethyl N-(2-cycloheptylethyl)carbamate
CID 54473124

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
The IUPAC name of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid (CID 162811944) is 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid.
What is the SMILES notation for 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
The canonical SMILES for 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid is NCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)[C@@H](Cc1cccc(CO)c1)CSSCc1ccccc1C2.
What is the InChIKey of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
The InChIKey is JRFGDUWPWCOPAD-ZEHXODPMSA-N. The full InChI is InChI=1S/C41H57NO3S2/c42-21-20-39-35-18-19-36(40(39)26-41(44)45)24-33-16-7-8-17-37(33)28-46-47-29-38(23-31-13-9-14-32(22-31)27-43)34(25-35)15-6-2-5-12-30-10-3-1-4-11-30/h2,6-9,13-14,16-19,22,30,34-36,38-40,43H,1,3-5,10-12,15,20-21,23-29,42H2,(H,44,45)/b6-2-/t34-,35+,36+,38+,39+,40+/m1/s1.
What are the key properties of 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid?
2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid has a molecular weight of 676.05 g/mol, XLogP of 9.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,13R,14R,16R,17S,18S)-17-(2-aminoethyl)-14-[(Z)-5-cyclohexylpent-2-enyl]-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]acetic acid is sourced from PubChem (CID 162811944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).