1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine

C49H63N5O3 — CID 163006260

IUPAC1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine
SMILESC/N=C(\N)NC1C#CC2CC34CCC(C3)C(c3ccc[nH]3)CCC4=C(Cc3cc4ccccc4[nH]3)C23CC2CCC3C3C(CC(O)C3(O)C1)C2(O)C1CCCCC1
InChIInChI=1S/C49H63N5O3/c1-51-45(50)54-34-15-13-32-26-46-20-19-30(25-46)36(42-12-7-21-52-42)16-18-37(46)39(23-35-22-29-8-5-6-11-41(29)53-35)47(32)27-33-14-17-38(47)44-40(24-43(55)48(44,56)28-34)49(33,57)31-9-3-2-4-10-31/h5-8,11-12,21-22,30-34,36,38,40,43-44,52-53,55-57H,2-4,9-10,14,16-20,23-28H2,1H3,(H3,50,51,54)
InChIKeyWCLUFUYMTILYNX-UHFFFAOYSA-N
MW770.08 g/mol
LogP7.48
Rot. Bonds5

About 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine

1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine (PubChem CID 163006260) has the molecular formula C49H63N5O3 and a molecular weight of 770.08 g/mol. Its IUPAC name is 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine
PubChem CID163006260
Molecular FormulaC49H63N5O3
Molecular Weight770.08 g/mol
Exact Mass769.49
IUPAC Name1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine
SMILESC/N=C(\N)NC1C#CC2CC34CCC(C3)C(c3ccc[nH]3)CCC4=C(Cc3cc4ccccc4[nH]3)C23CC2CCC3C3C(CC(O)C3(O)C1)C2(O)C1CCCCC1
InChIInChI=1S/C49H63N5O3/c1-51-45(50)54-34-15-13-32-26-46-20-19-30(25-46)36(42-12-7-21-52-42)16-18-37(46)39(23-35-22-29-8-5-6-11-41(29)53-35)47(32)27-33-14-17-38(47)44-40(24-43(55)48(44,56)28-34)49(33,57)31-9-3-2-4-10-31/h5-8,11-12,21-22,30-34,36,38,40,43-44,52-53,55-57H,2-4,9-10,14,16-20,23-28H2,1H3,(H3,50,51,54)
InChIKeyWCLUFUYMTILYNX-UHFFFAOYSA-N
XLogP7.48
TPSA142.68 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.08
LogP ≤ 57.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine with MolForge

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Related Compounds

2-methyl-1-[(1'S,6'S,9'S,11'R,12'R,14'S,15'R,19'S)-11',12',15'-trihydroxy-2'-(1H-indol-2-ylmethyl)-15'-methylspiro[cyclopentane-1,4'-tetracyclo[9.6.2.01,6.014,19]nonadec-2-en-7-yne]-9'-yl]guanidine
CID 162836058
1-(3-hydroxypropyl)-2-methyl-3-[11,12,15-trihydroxy-2-(1H-indol-2-ylmethyl)-15-methyl-9-tetracyclo[9.6.2.01,6.014,19]nonadec-2-en-7-ynyl]guanidine
CID 162915138
2-(3-hydroxypropyl)-1-(2-phenylethyl)-3-[13,14,21-trihydroxy-4-(1H-indol-2-ylmethyl)-21-methyl-11-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-ynyl]guanidine
CID 162926378
1-(3-hydroxypropyl)-2-methyl-3-[(1R,3R,7R,9R,10S,12S,13S,14R,17R)-9,10,17-trihydroxy-3-[3-(1H-indol-2-yl)prop-1-en-2-yl]-17-methyl-7-tetracyclo[10.4.1.03,14.09,13]heptadec-5-ynyl]guanidine
CID 162854385
1-(3-hydroxypropyl)-2-methyl-3-[5',6',17'-trihydroxy-12'-[3-(1H-indol-2-yl)prop-1-en-2-yl]spiro[cyclopentane-1,16'-pentacyclo[10.8.0.02,6.03,17.013,18]icos-14-en-9-yne]-8'-yl]guanidine
CID 162833517
1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
CID 162943165
1-cyclohexyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111087874
2-methyl-1-[2-[(1R,2S,4R,5R,6S,8R,9S)-1,4,5-trihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]guanidine
CID 162867053
1-(cyclobutylmethyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087928
2-cyclohexyl-1H-indole
CID 607977
1-[2-[(1R,2S,5R,6S,8R,9S)-1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
CID 162983248
1-(1H-indol-2-yl)cyclobutan-1-amine
CID 82602362

Frequently Asked Questions

What is the IUPAC name of 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine?
The IUPAC name of 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine (CID 163006260) is 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine.
What is the SMILES notation for 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine?
The canonical SMILES for 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine is C/N=C(\N)NC1C#CC2CC34CCC(C3)C(c3ccc[nH]3)CCC4=C(Cc3cc4ccccc4[nH]3)C23CC2CCC3C3C(CC(O)C3(O)C1)C2(O)C1CCCCC1.
What is the InChIKey of 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine?
The InChIKey is WCLUFUYMTILYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N5O3/c1-51-45(50)54-34-15-13-32-26-46-20-19-30(25-46)36(42-12-7-21-52-42)16-18-37(46)39(23-35-22-29-8-5-6-11-41(29)53-35)47(32)27-33-14-17-38(47)44-40(24-43(55)48(44,56)28-34)49(33,57)31-9-3-2-4-10-31/h5-8,11-12,21-22,30-34,36,38,40,43-44,52-53,55-57H,2-4,9-10,14,16-20,23-28H2,1H3,(H3,50,51,54).
What are the key properties of 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine?
1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine has a molecular weight of 770.08 g/mol, XLogP of 7.48, 5 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[27-cyclohexyl-19,20,27-trihydroxy-4-(1H-indol-2-ylmethyl)-8-(1H-pyrrol-2-yl)-17-heptacyclo[20.4.1.19,12.03,14.03,24.05,12.019,23]octacos-4-en-15-ynyl]-2-methylguanidine is sourced from PubChem (CID 163006260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).