3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

C40H60N2O8 — CID 127035435

IUPAC3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCCN(CCO)CCCCOc1cc2oc3cc(OCCCCN(CC)CCO)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C40H60N2O8/c1-8-41(20-22-43)18-10-12-24-48-32-26-34-37(38(45)30(32)16-14-28(3)4)39(46)36-31(17-15-29(5)6)40(47-7)35(27-33(36)50-34)49-25-13-11-19-42(9-2)21-23-44/h14-15,26-27,43-45H,8-13,16-25H2,1-7H3
InChIKeyTZQPFTOUTOOJOI-UHFFFAOYSA-N
MW696.93 g/mol
LogP6.62
Rot. Bonds23

About 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 127035435) has the molecular formula C40H60N2O8 and a molecular weight of 696.93 g/mol. Its IUPAC name is 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
PubChem CID127035435
Molecular FormulaC40H60N2O8
Molecular Weight696.93 g/mol
Exact Mass696.43
IUPAC Name3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SMILESCCN(CCO)CCCCOc1cc2oc3cc(OCCCCN(CC)CCO)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C40H60N2O8/c1-8-41(20-22-43)18-10-12-24-48-32-26-34-37(38(45)30(32)16-14-28(3)4)39(46)36-31(17-15-29(5)6)40(47-7)35(27-33(36)50-34)49-25-13-11-19-42(9-2)21-23-44/h14-15,26-27,43-45H,8-13,16-25H2,1-7H3
InChIKeyTZQPFTOUTOOJOI-UHFFFAOYSA-N
XLogP6.62
TPSA125.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515858
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
3,6-bis[4-[benzyl(methyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035615
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one
CID 71515904
2-[5-[6-[5-(diaminomethylideneamino)pentoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxypentyl]guanidine
CID 71516412
2-[6-[6-[6-(diaminomethylideneamino)hexoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyhexyl]guanidine
CID 71515902
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 71515968
N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
CID 172677385
1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-[4-[(2E)-penta-2,4-dien-2-yl]oxybutoxy]-3-[4-[(3Z)-penta-1,3-dien-2-yl]oxybutoxy]xanthen-9-one
CID 89435708

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one (CID 127035435) is 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is CCN(CCO)CCCCOc1cc2oc3cc(OCCCCN(CC)CCO)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is TZQPFTOUTOOJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O8/c1-8-41(20-22-43)18-10-12-24-48-32-26-34-37(38(45)30(32)16-14-28(3)4)39(46)36-31(17-15-29(5)6)40(47-7)35(27-33(36)50-34)49-25-13-11-19-42(9-2)21-23-44/h14-15,26-27,43-45H,8-13,16-25H2,1-7H3.
What are the key properties of 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one?
3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 696.93 g/mol, XLogP of 6.62, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 127035435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).