3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C42H70N8O8 — CID 134139700

IUPAC3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCC(O)CNCCNCCNCCN)cc2oc3cc(OCC(O)CNCCNCCNCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C42H70N8O8/c1-28(2)6-8-32-34(56-26-30(51)24-49-20-18-47-16-14-45-12-10-43)22-36-39(40(32)53)41(54)38-33(9-7-29(3)4)42(55-5)37(23-35(38)58-36)57-27-31(52)25-50-21-19-48-17-15-46-13-11-44/h6-7,22-23,30-31,45-53H,8-21,24-27,43-44H2,1-5H3
InChIKeyFGMACMVMWWOMOL-UHFFFAOYSA-N
MW815.07 g/mol
LogP0.61
Rot. Bonds31

About 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 134139700) has the molecular formula C42H70N8O8 and a molecular weight of 815.07 g/mol. Its IUPAC name is 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID134139700
Molecular FormulaC42H70N8O8
Molecular Weight815.07 g/mol
Exact Mass814.53
IUPAC Name3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(OCC(O)CNCCNCCNCCN)cc2oc3cc(OCC(O)CNCCNCCNCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C42H70N8O8/c1-28(2)6-8-32-34(56-26-30(51)24-49-20-18-47-16-14-45-12-10-43)22-36-39(40(32)53)41(54)38-33(9-7-29(3)4)42(55-5)37(23-35(38)58-36)57-27-31(52)25-50-21-19-48-17-15-46-13-11-44/h6-7,22-23,30-31,45-53H,8-21,24-27,43-44H2,1-5H3
InChIKeyFGMACMVMWWOMOL-UHFFFAOYSA-N
XLogP0.61
TPSA242.81 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 50.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 134139700) is 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is COc1c(OCC(O)CNCCNCCNCCN)cc2oc3cc(OCC(O)CNCCNCCNCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is FGMACMVMWWOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N8O8/c1-28(2)6-8-32-34(56-26-30(51)24-49-20-18-47-16-14-45-12-10-43)22-36-39(40(32)53)41(54)38-33(9-7-29(3)4)42(55-5)37(23-35(38)58-36)57-27-31(52)25-50-21-19-48-17-15-46-13-11-44/h6-7,22-23,30-31,45-53H,8-21,24-27,43-44H2,1-5H3.
What are the key properties of 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 815.07 g/mol, XLogP of 0.61, 31 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[3-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-2-hydroxypropoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 134139700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).