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

C34H46N4O4 — CID 162915138

IUPAC1-(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
SMILESC/N=C(\NCCCO)NC1C#CC2CCC=C(Cc3cc4ccccc4[nH]3)C23CCC(C)(O)C2CC(O)C(O)(C1)C2C3
InChIInChI=1S/C34H46N4O4/c1-32(41)13-14-33-21-28-27(32)19-30(40)34(28,42)20-25(38-31(35-2)36-15-6-16-39)12-11-23(33)8-5-9-24(33)18-26-17-22-7-3-4-10-29(22)37-26/h3-4,7,9-10,17,23,25,27-28,30,37,39-42H,5-6,8,13-16,18-21H2,1-2H3,(H2,35,36,38)
InChIKeyVUEMYPHOOMGCHC-UHFFFAOYSA-N
MW574.77 g/mol
LogP3.02
Rot. Bonds6

About 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

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 (PubChem CID 162915138) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162915138
Molecular FormulaC34H46N4O4
Molecular Weight574.77 g/mol
Exact Mass574.35
IUPAC Name1-(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
SMILESC/N=C(\NCCCO)NC1C#CC2CCC=C(Cc3cc4ccccc4[nH]3)C23CCC(C)(O)C2CC(O)C(O)(C1)C2C3
InChIInChI=1S/C34H46N4O4/c1-32(41)13-14-33-21-28-27(32)19-30(40)34(28,42)20-25(38-31(35-2)36-15-6-16-39)12-11-23(33)8-5-9-24(33)18-26-17-22-7-3-4-10-29(22)37-26/h3-4,7,9-10,17,23,25,27-28,30,37,39-42H,5-6,8,13-16,18-21H2,1-2H3,(H2,35,36,38)
InChIKeyVUEMYPHOOMGCHC-UHFFFAOYSA-N
XLogP3.02
TPSA133.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 53.02
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'}

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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-[(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-[(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-[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-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962373
(1R,2R,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162831789
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)-2,3-dimethylguanidine
CID 47091801
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 163038541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NCCCO)NC1C#CC2CCC=C(Cc3cc4ccccc4[nH]3)C23CCC(C)(O)C2CC(O)C(O)(C1)C2C3.
What is the InChIKey of 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?
The InChIKey is VUEMYPHOOMGCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O4/c1-32(41)13-14-33-21-28-27(32)19-30(40)34(28,42)20-25(38-31(35-2)36-15-6-16-39)12-11-23(33)8-5-9-24(33)18-26-17-22-7-3-4-10-29(22)37-26/h3-4,7,9-10,17,23,25,27-28,30,37,39-42H,5-6,8,13-16,18-21H2,1-2H3,(H2,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 574.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162915138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).