(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol

C50H66O6S2 — CID 142241523

IUPAC(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCC[C@@]1(CC)CSc2ccc(OCCOCCOCCOc3ccc4c(c3)[C@H](c3ccccc3)[C@H](O)[C@](CC)(CCCC)CS4)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C50H66O6S2/c1-5-9-25-49(7-3)35-57-43-23-21-39(33-41(43)45(47(49)51)37-17-13-11-14-18-37)55-31-29-53-27-28-54-30-32-56-40-22-24-44-42(34-40)46(38-19-15-12-16-20-38)48(52)50(8-4,36-58-44)26-10-6-2/h11-24,33-34,45-48,51-52H,5-10,25-32,35-36H2,1-4H3/t45-,46+,47-,48+,49+,50-
InChIKeyNDLMOJAJEOHUQG-JFHKBNFWSA-N
MW827.21 g/mol
LogP11.55
Rot. Bonds21

About (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol

(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol (PubChem CID 142241523) has the molecular formula C50H66O6S2 and a molecular weight of 827.21 g/mol. Its IUPAC name is (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
PubChem CID142241523
Molecular FormulaC50H66O6S2
Molecular Weight827.21 g/mol
Exact Mass826.43
IUPAC Name(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
SMILESCCCC[C@@]1(CC)CSc2ccc(OCCOCCOCCOc3ccc4c(c3)[C@H](c3ccccc3)[C@H](O)[C@](CC)(CCCC)CS4)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C50H66O6S2/c1-5-9-25-49(7-3)35-57-43-23-21-39(33-41(43)45(47(49)51)37-17-13-11-14-18-37)55-31-29-53-27-28-54-30-32-56-40-22-24-44-42(34-40)46(38-19-15-12-16-20-38)48(52)50(8-4,36-58-44)26-10-6-2/h11-24,33-34,45-48,51-52H,5-10,25-32,35-36H2,1-4H3/t45-,46+,47-,48+,49+,50-
InChIKeyNDLMOJAJEOHUQG-JFHKBNFWSA-N
XLogP11.55
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.21
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol with MolForge

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Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323
(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142004835
3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 70301351
(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
CID 143885350
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142006850
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 118048858
(4S,5S)-3,3-dibutyl-5-[3-[2-[2-[2-[5-[2-[2-[2-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-1,1,4-trihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylamino]pentylamino]ethoxy]ethoxy]ethoxy]phenyl]-7-(dimethylamino)-1,1-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
CID 59964017
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
(4S,5S)-3,3-dibutyl-8-[2-[2-[2-[5-[2-[2-[2-[[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethylamino]pentylamino]ethoxy]ethoxy]ethoxy]-7-(dimethylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59914304
1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea
CID 143885343
(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59890343
(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59890356

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The IUPAC name of (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol (CID 142241523) is (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol.
What is the SMILES notation for (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The canonical SMILES for (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol is CCCC[C@@]1(CC)CSc2ccc(OCCOCCOCCOc3ccc4c(c3)[C@H](c3ccccc3)[C@H](O)[C@](CC)(CCCC)CS4)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
The InChIKey is NDLMOJAJEOHUQG-JFHKBNFWSA-N. The full InChI is InChI=1S/C50H66O6S2/c1-5-9-25-49(7-3)35-57-43-23-21-39(33-41(43)45(47(49)51)37-17-13-11-14-18-37)55-31-29-53-27-28-54-30-32-56-40-22-24-44-42(34-40)46(38-19-15-12-16-20-38)48(52)50(8-4,36-58-44)26-10-6-2/h11-24,33-34,45-48,51-52H,5-10,25-32,35-36H2,1-4H3/t45-,46+,47-,48+,49+,50-.
What are the key properties of (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol?
(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol has a molecular weight of 827.21 g/mol, XLogP of 11.55, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol is sourced from PubChem (CID 142241523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).