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

C35H46N4O3 — CID 162836058

IUPAC2-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
SMILESC/N=C(\N)N[C@@H]1C#C[C@@H]2CC3(C=C(Cc4cc5ccccc5[nH]4)[C@]24CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@@](O)(C1)[C@H]2C4)CCCC3
InChIInChI=1S/C35H46N4O3/c1-32(41)13-14-34-21-28-27(32)17-30(40)35(28,42)20-25(39-31(36)37-2)10-9-23(34)18-33(11-5-6-12-33)19-24(34)16-26-15-22-7-3-4-8-29(22)38-26/h3-4,7-8,15,19,23,25,27-28,30,38,40-42H,5-6,11-14,16-18,20-21H2,1-2H3,(H3,36,37,39)/t23-,25-,27+,28+,30-,32-,34+,35-/m1/s1
InChIKeyJPPLCIYWURTVJA-GZGONELESA-N
MW570.78 g/mol
LogP4.18
Rot. Bonds3

About 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

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 (PubChem CID 162836058) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162836058
Molecular FormulaC35H46N4O3
Molecular Weight570.78 g/mol
Exact Mass570.36
IUPAC Name2-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
SMILESC/N=C(\N)N[C@@H]1C#C[C@@H]2CC3(C=C(Cc4cc5ccccc5[nH]4)[C@]24CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@@](O)(C1)[C@H]2C4)CCCC3
InChIInChI=1S/C35H46N4O3/c1-32(41)13-14-34-21-28-27(32)17-30(40)35(28,42)20-25(39-31(36)37-2)10-9-23(34)18-33(11-5-6-12-33)19-24(34)16-26-15-22-7-3-4-8-29(22)38-26/h3-4,7-8,15,19,23,25,27-28,30,38,40-42H,5-6,11-14,16-18,20-21H2,1-2H3,(H3,36,37,39)/t23-,25-,27+,28+,30-,32-,34+,35-/m1/s1
InChIKeyJPPLCIYWURTVJA-GZGONELESA-N
XLogP4.18
TPSA126.89 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 54.18
H-Bond Donors ≤ 56
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 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 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
2-(2-phenylethyl)-1-[13',14',21'-trihydroxy-3-(imidazol-1-ylmethyl)-4'-(1H-indol-2-ylmethyl)-21'-methylspiro[cyclopentane-1,6'-pentacyclo[14.4.1.03,8.03,18.013,17]henicos-4-en-9-yne]-11'-yl]guanidine
CID 163027688
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
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
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-[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-(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\N)N[C@@H]1C#C[C@@H]2CC3(C=C(Cc4cc5ccccc5[nH]4)[C@]24CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@@](O)(C1)[C@H]2C4)CCCC3.
What is the InChIKey of 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?
The InChIKey is JPPLCIYWURTVJA-GZGONELESA-N. The full InChI is InChI=1S/C35H46N4O3/c1-32(41)13-14-34-21-28-27(32)17-30(40)35(28,42)20-25(39-31(36)37-2)10-9-23(34)18-33(11-5-6-12-33)19-24(34)16-26-15-22-7-3-4-8-29(22)38-26/h3-4,7-8,15,19,23,25,27-28,30,38,40-42H,5-6,11-14,16-18,20-21H2,1-2H3,(H3,36,37,39)/t23-,25-,27+,28+,30-,32-,34+,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 570.78 g/mol, XLogP of 4.18, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162836058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).