3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol

C42H61ClN2O6 — CID 166463970

IUPAC3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OC/C(N)=C/NCCOCCOCCCCCCCl)c2)cc2c1OC1CCCC(C)(C)C1C2
InChIInChI=1S/C42H61ClN2O6/c1-30(2)12-15-35-37(46)24-32(25-39(35)50-29-34(44)28-45-18-20-49-22-21-48-19-9-7-6-8-17-43)14-13-31-23-33-27-36-38(11-10-16-42(36,3)4)51-41(33)40(26-31)47-5/h12-14,23-26,28,36,38,45-46H,6-11,15-22,27,29,44H2,1-5H3/b14-13+,34-28-
InChIKeyIKGHDRPNABIPBW-FWXFRRPQSA-N
MW725.41 g/mol
LogP8.81
Rot. Bonds21

About 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol

3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol (PubChem CID 166463970) has the molecular formula C42H61ClN2O6 and a molecular weight of 725.41 g/mol. Its IUPAC name is 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol
PubChem CID166463970
Molecular FormulaC42H61ClN2O6
Molecular Weight725.41 g/mol
Exact Mass724.42
IUPAC Name3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OC/C(N)=C/NCCOCCOCCCCCCCl)c2)cc2c1OC1CCCC(C)(C)C1C2
InChIInChI=1S/C42H61ClN2O6/c1-30(2)12-15-35-37(46)24-32(25-39(35)50-29-34(44)28-45-18-20-49-22-21-48-19-9-7-6-8-17-43)14-13-31-23-33-27-36-38(11-10-16-42(36,3)4)51-41(33)40(26-31)47-5/h12-14,23-26,28,36,38,45-46H,6-11,15-22,27,29,44H2,1-5H3/b14-13+,34-28-
InChIKeyIKGHDRPNABIPBW-FWXFRRPQSA-N
XLogP8.81
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.41
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]benzene-1,3-diol;ethane
CID 143919165
6-[(E)-2-[(7R,8aR)-7-hydroxy-4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)-1H-indol-4-ol
CID 131969929
(2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 166463956
[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide
CID 166463930
(4aR,9aR)-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-5-methoxy-4a-methyl-1,2,3,4,9,9a-hexahydroxanthene-2,3-diol
CID 118629587
(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 57397153
5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde
CID 147656237
5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol
CID 86342922
6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol
CID 90670091
3-methoxy-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-2-(3-methylbut-2-enyl)phenol
CID 121371140
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 90670094
6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-(3-methylbutyl)-1H-indol-4-ol
CID 131969939

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol?
The IUPAC name of 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol (CID 166463970) is 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol is COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OC/C(N)=C/NCCOCCOCCCCCCCl)c2)cc2c1OC1CCCC(C)(C)C1C2.
What is the InChIKey of 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol?
The InChIKey is IKGHDRPNABIPBW-FWXFRRPQSA-N. The full InChI is InChI=1S/C42H61ClN2O6/c1-30(2)12-15-35-37(46)24-32(25-39(35)50-29-34(44)28-45-18-20-49-22-21-48-19-9-7-6-8-17-43)14-13-31-23-33-27-36-38(11-10-16-42(36,3)4)51-41(33)40(26-31)47-5/h12-14,23-26,28,36,38,45-46H,6-11,15-22,27,29,44H2,1-5H3/b14-13+,34-28-.
What are the key properties of 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol?
3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol has a molecular weight of 725.41 g/mol, XLogP of 8.81, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]prop-2-enoxy]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]-2-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 166463970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).