(4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C36H58N2O8S — CID 11693232

IUPAC(4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN(CCO)CCO)cc2)[C@H]1O
InChIInChI=1S/C36H58N2O8S/c1-5-7-15-36(16-8-6-2)28-47(42,43)33-14-11-30(37(3)4)27-32(33)34(35(36)41)29-9-12-31(13-10-29)46-26-25-45-24-23-44-22-19-38(17-20-39)18-21-40/h9-14,27,34-35,39-41H,5-8,15-26,28H2,1-4H3/t34-,35-/m1/s1
InChIKeyRXYHGJFABSSDSJ-VSJLXWSYSA-N
MW678.93 g/mol
LogP4.10
Rot. Bonds22

About (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11693232) has the molecular formula C36H58N2O8S and a molecular weight of 678.93 g/mol. Its IUPAC name is (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11693232
Molecular FormulaC36H58N2O8S
Molecular Weight678.93 g/mol
Exact Mass678.39
IUPAC Name(4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN(CCO)CCO)cc2)[C@H]1O
InChIInChI=1S/C36H58N2O8S/c1-5-7-15-36(16-8-6-2)28-47(42,43)33-14-11-30(37(3)4)27-32(33)34(35(36)41)29-9-12-31(13-10-29)46-26-25-45-24-23-44-22-19-38(17-20-39)18-21-40/h9-14,27,34-35,39-41H,5-8,15-26,28H2,1-4H3/t34-,35-/m1/s1
InChIKeyRXYHGJFABSSDSJ-VSJLXWSYSA-N
XLogP4.10
TPSA129.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.93
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11693232) is (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN(CCO)CCO)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is RXYHGJFABSSDSJ-VSJLXWSYSA-N. The full InChI is InChI=1S/C36H58N2O8S/c1-5-7-15-36(16-8-6-2)28-47(42,43)33-14-11-30(37(3)4)27-32(33)34(35(36)41)29-9-12-31(13-10-29)46-26-25-45-24-23-44-22-19-38(17-20-39)18-21-40/h9-14,27,34-35,39-41H,5-8,15-26,28H2,1-4H3/t34-,35-/m1/s1.
What are the key properties of (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 678.93 g/mol, XLogP of 4.10, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-[2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11693232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).