1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine

C41H63N3O5 — CID 162831416

IUPAC1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine
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](O)N/C(N)=N/CCc2cccc(O)c2)C1
InChIInChI=1S/C41H63N3O5/c1-26-22-40(17-11-28(23-40)12-18-41(48)15-5-8-32(46)24-41)36-39(3,49-36)16-13-34-33(26)25-38(34,2)30-10-9-29(21-30)35(47)44-37(42)43-19-14-27-6-4-7-31(45)20-27/h4,6-7,20,28-30,32-36,45-48H,1,5,8-19,21-25H2,2-3H3,(H3,42,43,44)/t28-,29+,30+,32-,33+,34+,35-,36+,38+,39+,40+,41+/m0/s1
InChIKeyUMUXLKCJRMGGPP-FDCBXCDTSA-N
MW677.97 g/mol
LogP6.35
Rot. Bonds9

About 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine

1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine (PubChem CID 162831416) has the molecular formula C41H63N3O5 and a molecular weight of 677.97 g/mol. Its IUPAC name is 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine
PubChem CID162831416
Molecular FormulaC41H63N3O5
Molecular Weight677.97 g/mol
Exact Mass677.48
IUPAC Name1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine
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](O)N/C(N)=N/CCc2cccc(O)c2)C1
InChIInChI=1S/C41H63N3O5/c1-26-22-40(17-11-28(23-40)12-18-41(48)15-5-8-32(46)24-41)36-39(3,49-36)16-13-34-33(26)25-38(34,2)30-10-9-29(21-30)35(47)44-37(42)43-19-14-27-6-4-7-31(45)20-27/h4,6-7,20,28-30,32-36,45-48H,1,5,8-19,21-25H2,2-3H3,(H3,42,43,44)/t28-,29+,30+,32-,33+,34+,35-,36+,38+,39+,40+,41+/m0/s1
InChIKeyUMUXLKCJRMGGPP-FDCBXCDTSA-N
XLogP6.35
TPSA143.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 56.35
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine (CID 162831416) is 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine 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](O)N/C(N)=N/CCc2cccc(O)c2)C1.
What is the InChIKey of 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine?
The InChIKey is UMUXLKCJRMGGPP-FDCBXCDTSA-N. The full InChI is InChI=1S/C41H63N3O5/c1-26-22-40(17-11-28(23-40)12-18-41(48)15-5-8-32(46)24-41)36-39(3,49-36)16-13-34-33(26)25-38(34,2)30-10-9-29(21-30)35(47)44-37(42)43-19-14-27-6-4-7-31(45)20-27/h4,6-7,20,28-30,32-36,45-48H,1,5,8-19,21-25H2,2-3H3,(H3,42,43,44)/t28-,29+,30+,32-,33+,34+,35-,36+,38+,39+,40+,41+/m0/s1.
What are the key properties of 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine?
1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine has a molecular weight of 677.97 g/mol, XLogP of 6.35, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(1R,3R)-3-[(1R,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]-hydroxymethyl]-2-[2-(3-hydroxyphenyl)ethyl]guanidine is sourced from PubChem (CID 162831416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).