2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine

C59H88N6O6S2 — CID 162826330

IUPAC2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine
SMILESCC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCC5CCC6C7CSSCC(/N=C(\N)NC8CCCCC8)C(C)CCC6C(C5)CC7N)o4)ccc3O)[nH]c2C2C=CC13CCCC3C2
InChIInChI=1S/C59H88N6O6S2/c1-35-10-16-45-40-23-37(12-17-46(45)48(50(60)27-40)33-72-73-34-52(35)65-58(61)63-43-8-4-3-5-9-43)14-19-55-41(31-66)26-44(71-55)15-11-38-13-18-53(68)56(24-38)70-32-54(69)51-28-47-49(30-62-29-36(2)67)59-21-6-7-42(59)25-39(20-22-59)57(47)64-51/h13,18,20,22,24,26,28,35-37,39-40,42-43,45-46,48-50,52,54,62,64,66-69H,3-12,14-17,19,21,23,25,27,29-34,60H2,1-2H3,(H3,61,63,65)
InChIKeyQCBQRYNQPJCINN-UHFFFAOYSA-N
MW1041.52 g/mol
LogP9.95
Rot. Bonds17

About 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine

2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine (PubChem CID 162826330) has the molecular formula C59H88N6O6S2 and a molecular weight of 1041.52 g/mol. Its IUPAC name is 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine.

Molecular Properties

Compound Name2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine
PubChem CID162826330
Molecular FormulaC59H88N6O6S2
Molecular Weight1041.52 g/mol
Exact Mass1040.62
IUPAC Name2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine
SMILESCC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCC5CCC6C7CSSCC(/N=C(\N)NC8CCCCC8)C(C)CCC6C(C5)CC7N)o4)ccc3O)[nH]c2C2C=CC13CCCC3C2
InChIInChI=1S/C59H88N6O6S2/c1-35-10-16-45-40-23-37(12-17-46(45)48(50(60)27-40)33-72-73-34-52(35)65-58(61)63-43-8-4-3-5-9-43)14-19-55-41(31-66)26-44(71-55)15-11-38-13-18-53(68)56(24-38)70-32-54(69)51-28-47-49(30-62-29-36(2)67)59-21-6-7-42(59)25-39(20-22-59)57(47)64-51/h13,18,20,22,24,26,28,35-37,39-40,42-43,45-46,48-50,52,54,62,64,66-69H,3-12,14-17,19,21,23,25,27,29-34,60H2,1-2H3,(H3,61,63,65)
InChIKeyQCBQRYNQPJCINN-UHFFFAOYSA-N
XLogP9.95
TPSA207.54 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.52
LogP ≤ 59.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine with MolForge

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Related Compounds

2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-spiro[4.5]decan-9-ylguanidine
CID 162882615
2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine
CID 163100786
1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine
CID 162837803
1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine
CID 162834071
1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine
CID 162867342
2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine
CID 163057716
1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine
CID 163060011
1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine
CID 162840066
2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
CID 162832535
2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
CID 162835568
CID 163178851
CID 163178851
4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol
CID 162832914

Frequently Asked Questions

What is the IUPAC name of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine?
The IUPAC name of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine (CID 162826330) is 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine.
What is the SMILES notation for 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine?
The canonical SMILES for 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine is CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCC5CCC6C7CSSCC(/N=C(\N)NC8CCCCC8)C(C)CCC6C(C5)CC7N)o4)ccc3O)[nH]c2C2C=CC13CCCC3C2.
What is the InChIKey of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine?
The InChIKey is QCBQRYNQPJCINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H88N6O6S2/c1-35-10-16-45-40-23-37(12-17-46(45)48(50(60)27-40)33-72-73-34-52(35)65-58(61)63-43-8-4-3-5-9-43)14-19-55-41(31-66)26-44(71-55)15-11-38-13-18-53(68)56(24-38)70-32-54(69)51-28-47-49(30-62-29-36(2)67)59-21-6-7-42(59)25-39(20-22-59)57(47)64-51/h13,18,20,22,24,26,28,35-37,39-40,42-43,45-46,48-50,52,54,62,64,66-69H,3-12,14-17,19,21,23,25,27,29-34,60H2,1-2H3,(H3,61,63,65).
What are the key properties of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine?
2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine has a molecular weight of 1041.52 g/mol, XLogP of 9.95, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]-6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-trien-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-cyclohexylguanidine is sourced from PubChem (CID 162826330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).