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

C40H52N4O4 — CID 162833517

IUPAC1-(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
SMILESC=C(Cc1cc2ccccc2[nH]1)C12CC#CC(N/C(=N/C)NCCCO)CC3(O)C(O)CC4C3C1CCC1C2C=CC2(CCCC2)C41O
InChIInChI=1S/C40H52N4O4/c1-25(21-28-22-26-9-3-4-11-33(26)43-28)38-17-7-10-27(44-36(41-2)42-19-8-20-45)24-39(47)34(46)23-32-35(39)31(38)13-12-30-29(38)14-18-37(40(30,32)48)15-5-6-16-37/h3-4,9,11,14,18,22,27,29-32,34-35,43,45-48H,1,5-6,8,12-13,15-17,19-21,23-24H2,2H3,(H2,41,42,44)
InChIKeySUDLYCTWFSYIKN-UHFFFAOYSA-N
MW652.88 g/mol
LogP4.21
Rot. Bonds7

About 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

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 (PubChem CID 162833517) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID162833517
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC Name1-(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
SMILESC=C(Cc1cc2ccccc2[nH]1)C12CC#CC(N/C(=N/C)NCCCO)CC3(O)C(O)CC4C3C1CCC1C2C=CC2(CCCC2)C41O
InChIInChI=1S/C40H52N4O4/c1-25(21-28-22-26-9-3-4-11-33(26)43-28)38-17-7-10-27(44-36(41-2)42-19-8-20-45)24-39(47)34(46)23-32-35(39)31(38)13-12-30-29(38)14-18-37(40(30,32)48)15-5-6-16-37/h3-4,9,11,14,18,22,27,29-32,34-35,43,45-48H,1,5-6,8,12-13,15-17,19-21,23-24H2,2H3,(H2,41,42,44)
InChIKeySUDLYCTWFSYIKN-UHFFFAOYSA-N
XLogP4.21
TPSA133.13 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 54.21
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-[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 with MolForge

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Related Compounds

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-[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-[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-[(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
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-[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,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-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-[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-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cc1cc2ccccc2[nH]1)C12CC#CC(N/C(=N/C)NCCCO)CC3(O)C(O)CC4C3C1CCC1C2C=CC2(CCCC2)C41O.
What is the InChIKey of 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?
The InChIKey is SUDLYCTWFSYIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-25(21-28-22-26-9-3-4-11-33(26)43-28)38-17-7-10-27(44-36(41-2)42-19-8-20-45)24-39(47)34(46)23-32-35(39)31(38)13-12-30-29(38)14-18-37(40(30,32)48)15-5-6-16-37/h3-4,9,11,14,18,22,27,29-32,34-35,43,45-48H,1,5-6,8,12-13,15-17,19-21,23-24H2,2H3,(H2,41,42,44).
What are the key properties of 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?
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 has a molecular weight of 652.88 g/mol, XLogP of 4.21, 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-[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 is sourced from PubChem (CID 162833517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).