1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine

C43H68N6O4 — CID 162831459

IUPAC1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1C[C@]2(C)[C@H]1CC[C@H]([C@H](N/C(N)=N/C)N/C(N)=N/CCc2cccc(O)c2)C1
InChIInChI=1S/C43H68N6O4/c1-27-23-42(18-12-29(24-42)13-19-43(52)16-6-9-33(51)25-43)37-41(3,53-37)17-14-35-34(27)26-40(35,2)31-11-10-30(22-31)36(48-38(44)46-4)49-39(45)47-20-15-28-7-5-8-32(50)21-28/h5,7-8,21,29-31,33-37,50-52H,1,6,9-20,22-26H2,2-4H3,(H3,44,46,48)(H3,45,47,49)/t29-,30-,31-,33-,34+,35-,36+,37+,40+,41+,42+,43+/m0/s1
InChIKeyQWOVBUUJUXHUGT-GVGGJAAISA-N
MW733.06 g/mol
LogP5.89
Rot. Bonds10

About 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine

1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine (PubChem CID 162831459) has the molecular formula C43H68N6O4 and a molecular weight of 733.06 g/mol. Its IUPAC name is 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
PubChem CID162831459
Molecular FormulaC43H68N6O4
Molecular Weight733.06 g/mol
Exact Mass732.53
IUPAC Name1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
SMILESC=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1C[C@]2(C)[C@H]1CC[C@H]([C@H](N/C(N)=N/C)N/C(N)=N/CCc2cccc(O)c2)C1
InChIInChI=1S/C43H68N6O4/c1-27-23-42(18-12-29(24-42)13-19-43(52)16-6-9-33(51)25-43)37-41(3,53-37)17-14-35-34(27)26-40(35,2)31-11-10-30(22-31)36(48-38(44)46-4)49-39(45)47-20-15-28-7-5-8-32(50)21-28/h5,7-8,21,29-31,33-37,50-52H,1,6,9-20,22-26H2,2-4H3,(H3,44,46,48)(H3,45,47,49)/t29-,30-,31-,33-,34+,35-,36+,37+,40+,41+,42+,43+/m0/s1
InChIKeyQWOVBUUJUXHUGT-GVGGJAAISA-N
XLogP5.89
TPSA174.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
The IUPAC name of 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine (CID 162831459) is 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine is C=C1C[C@@]2(CC[C@@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1C[C@]2(C)[C@H]1CC[C@H]([C@H](N/C(N)=N/C)N/C(N)=N/CCc2cccc(O)c2)C1.
What is the InChIKey of 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
The InChIKey is QWOVBUUJUXHUGT-GVGGJAAISA-N. The full InChI is InChI=1S/C43H68N6O4/c1-27-23-42(18-12-29(24-42)13-19-43(52)16-6-9-33(51)25-43)37-41(3,53-37)17-14-35-34(27)26-40(35,2)31-11-10-30(22-31)36(48-38(44)46-4)49-39(45)47-20-15-28-7-5-8-32(50)21-28/h5,7-8,21,29-31,33-37,50-52H,1,6,9-20,22-26H2,2-4H3,(H3,44,46,48)(H3,45,47,49)/t29-,30-,31-,33-,34+,35-,36+,37+,40+,41+,42+,43+/m0/s1.
What are the key properties of 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine?
1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine has a molecular weight of 733.06 g/mol, XLogP of 5.89, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine is sourced from PubChem (CID 162831459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).