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

C34H46N4O4 — CID 162854385

IUPAC1-(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
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@]12CC#C[C@H](N/C(=N/C)NCCCO)C[C@@]3(O)[C@H]4[C@H]1CC[C@H](C2)[C@@](C)(O)[C@H]4C[C@@H]3O
InChIInChI=1S/C34H46N4O4/c1-21(16-25-17-22-8-4-5-10-28(22)37-25)33-13-6-9-24(38-31(35-3)36-14-7-15-39)20-34(42)29(40)18-27-30(34)26(33)12-11-23(19-33)32(27,2)41/h4-5,8,10,17,23-24,26-27,29-30,37,39-42H,1,7,11-16,18-20H2,2-3H3,(H2,35,36,38)/t23-,24+,26-,27+,29+,30+,32-,33-,34+/m1/s1
InChIKeyZIDBNUBRYRCKNI-HDJUTPMESA-N
MW574.77 g/mol
LogP2.88
Rot. Bonds7

About 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

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 (PubChem CID 162854385) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162854385
Molecular FormulaC34H46N4O4
Molecular Weight574.77 g/mol
Exact Mass574.35
IUPAC Name1-(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
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@]12CC#C[C@H](N/C(=N/C)NCCCO)C[C@@]3(O)[C@H]4[C@H]1CC[C@H](C2)[C@@](C)(O)[C@H]4C[C@@H]3O
InChIInChI=1S/C34H46N4O4/c1-21(16-25-17-22-8-4-5-10-28(22)37-25)33-13-6-9-24(38-31(35-3)36-14-7-15-39)20-34(42)29(40)18-27-30(34)26(33)12-11-23(19-33)32(27,2)41/h4-5,8,10,17,23-24,26-27,29-30,37,39-42H,1,7,11-16,18-20H2,2-3H3,(H2,35,36,38)/t23-,24+,26-,27+,29+,30+,32-,33-,34+/m1/s1
InChIKeyZIDBNUBRYRCKNI-HDJUTPMESA-N
XLogP2.88
TPSA133.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 52.88
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 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 with MolForge

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Related Compounds

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-(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-[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
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
(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-(1H-indol-2-ylmethyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962373
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-[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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cc1cc2ccccc2[nH]1)[C@]12CC#C[C@H](N/C(=N/C)NCCCO)C[C@@]3(O)[C@H]4[C@H]1CC[C@H](C2)[C@@](C)(O)[C@H]4C[C@@H]3O.
What is the InChIKey of 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?
The InChIKey is ZIDBNUBRYRCKNI-HDJUTPMESA-N. The full InChI is InChI=1S/C34H46N4O4/c1-21(16-25-17-22-8-4-5-10-28(22)37-25)33-13-6-9-24(38-31(35-3)36-14-7-15-39)20-34(42)29(40)18-27-30(34)26(33)12-11-23(19-33)32(27,2)41/h4-5,8,10,17,23-24,26-27,29-30,37,39-42H,1,7,11-16,18-20H2,2-3H3,(H2,35,36,38)/t23-,24+,26-,27+,29+,30+,32-,33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.77 g/mol, XLogP of 2.88, 7 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-[(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 is sourced from PubChem (CID 162854385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).