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

C43H54N4O4 — CID 162926378

IUPAC2-(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
SMILESCC1(O)C2CCC3C4C1CC(O)C4(O)CC(N/C(=N/CCCO)NCCc1ccccc1)C#CC1CCC=C(Cc4cc5ccccc5[nH]4)C13C2
InChIInChI=1S/C43H54N4O4/c1-41(50)32-16-18-35-39-36(41)25-38(49)43(39,51)27-33(47-40(44-20-8-22-48)45-21-19-28-9-3-2-4-10-28)17-15-30-12-7-13-31(42(30,35)26-32)24-34-23-29-11-5-6-14-37(29)46-34/h2-6,9-11,13-14,23,30,32-33,35-36,38-39,46,48-51H,7-8,12,16,18-22,24-27H2,1H3,(H2,44,45,47)
InChIKeyWHZCGSPLWHXIGD-UHFFFAOYSA-N
MW690.93 g/mol
LogP4.88
Rot. Bonds9

About 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

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 (PubChem CID 162926378) has the molecular formula C43H54N4O4 and a molecular weight of 690.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162926378
Molecular FormulaC43H54N4O4
Molecular Weight690.93 g/mol
Exact Mass690.41
IUPAC Name2-(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
SMILESCC1(O)C2CCC3C4C1CC(O)C4(O)CC(N/C(=N/CCCO)NCCc1ccccc1)C#CC1CCC=C(Cc4cc5ccccc5[nH]4)C13C2
InChIInChI=1S/C43H54N4O4/c1-41(50)32-16-18-35-39-36(41)25-38(49)43(39,51)27-33(47-40(44-20-8-22-48)45-21-19-28-9-3-2-4-10-28)17-15-30-12-7-13-31(42(30,35)26-32)24-34-23-29-11-5-6-14-37(29)46-34/h2-6,9-11,13-14,23,30,32-33,35-36,38-39,46,48-51H,7-8,12,16,18-22,24-27H2,1H3,(H2,44,45,47)
InChIKeyWHZCGSPLWHXIGD-UHFFFAOYSA-N
XLogP4.88
TPSA133.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 54.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

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
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
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-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-(3-hydroxypropyl)-3-(2-phenylethyl)guanidine
CID 163099011
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-[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
1-[2-[(1R,2S,3R,6S,7R,8S,10S)-3,7-dihydroxy-10-[3-(1H-indol-2-yl)prop-1-en-2-yl]-7-methyl-3-tricyclo[6.2.2.02,6]dodecanyl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
CID 163095556
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162833898
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-[2-(1H-indol-2-yl)ethyl]guanidine
CID 110051232
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)C2CCC3C4C1CC(O)C4(O)CC(N/C(=N/CCCO)NCCc1ccccc1)C#CC1CCC=C(Cc4cc5ccccc5[nH]4)C13C2.
What is the InChIKey of 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?
The InChIKey is WHZCGSPLWHXIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O4/c1-41(50)32-16-18-35-39-36(41)25-38(49)43(39,51)27-33(47-40(44-20-8-22-48)45-21-19-28-9-3-2-4-10-28)17-15-30-12-7-13-31(42(30,35)26-32)24-34-23-29-11-5-6-14-37(29)46-34/h2-6,9-11,13-14,23,30,32-33,35-36,38-39,46,48-51H,7-8,12,16,18-22,24-27H2,1H3,(H2,44,45,47).
What are the key properties of 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?
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 has a molecular weight of 690.93 g/mol, XLogP of 4.88, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162926378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).