1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine

C35H46N4O7 — CID 162877748

IUPAC1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CC[C@H]1C[C@](CNC)(C[C@H]1C[C@H](O)OC)O2
InChIInChI=1S/C35H46N4O7/c1-37-22-35-20-25(26(21-35)19-32(42)44-4)9-7-15-45-33-28(39-34(36)38-2)16-24(18-31(33)46-35)8-5-6-10-27(40)13-11-23-12-14-29(41)30(17-23)43-3/h6,10,12,14,16-18,25-26,32,37,41-42H,5,8-9,11,13,19-22H2,1-4H3,(H3,36,38,39)/t25-,26+,32+,35+/m0/s1
InChIKeyHVPBVLNMCALWLR-UGZMEXJISA-N
MW634.77 g/mol
LogP3.91
Rot. Bonds14

About 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine

1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine (PubChem CID 162877748) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine
PubChem CID162877748
Molecular FormulaC35H46N4O7
Molecular Weight634.77 g/mol
Exact Mass634.34
IUPAC Name1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CC[C@H]1C[C@](CNC)(C[C@H]1C[C@H](O)OC)O2
InChIInChI=1S/C35H46N4O7/c1-37-22-35-20-25(26(21-35)19-32(42)44-4)9-7-15-45-33-28(39-34(36)38-2)16-24(18-31(33)46-35)8-5-6-10-27(40)13-11-23-12-14-29(41)30(17-23)43-3/h6,10,12,14,16-18,25-26,32,37,41-42H,5,8-9,11,13,19-22H2,1-4H3,(H3,36,38,39)/t25-,26+,32+,35+/m0/s1
InChIKeyHVPBVLNMCALWLR-UGZMEXJISA-N
XLogP3.91
TPSA156.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine with MolForge

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Related Compounds

3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
CID 162919689
1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
CID 162840867
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 162838189
1-[2-hydroxy-5-[1-[(E)-6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]-3-[(1S,3S)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 163099600
1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 163084718
1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[(1S,3R)-3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 162836463
1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 162828248
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
4-[(E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-3-enyl]-2-methoxyphenol
CID 45276601

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine?
The IUPAC name of 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine (CID 162877748) is 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine?
The canonical SMILES for 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine is C/N=C(\N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CC[C@H]1C[C@](CNC)(C[C@H]1C[C@H](O)OC)O2.
What is the InChIKey of 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine?
The InChIKey is HVPBVLNMCALWLR-UGZMEXJISA-N. The full InChI is InChI=1S/C35H46N4O7/c1-37-22-35-20-25(26(21-35)19-32(42)44-4)9-7-15-45-33-28(39-34(36)38-2)16-24(18-31(33)46-35)8-5-6-10-27(40)13-11-23-12-14-29(41)30(17-23)43-3/h6,10,12,14,16-18,25-26,32,37,41-42H,5,8-9,11,13,19-22H2,1-4H3,(H3,36,38,39)/t25-,26+,32+,35+/m0/s1.
What are the key properties of 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine?
1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine has a molecular weight of 634.77 g/mol, XLogP of 3.91, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine is sourced from PubChem (CID 162877748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).