(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

C69H108N4O12S2 — CID 59914304

About (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

(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 (PubChem CID 59914304) has the molecular formula C69H108N4O12S2 and a molecular weight of 1249.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59914304
• Molecular Formula: C69H108N4O12S2
• Molecular Weight: 1249.77 g/mol
• Exact Mass: 1248.74
• IUPAC Name: (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
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2cc(OCCOCCOCCNCCCCCNCCOCCOCCOc3cc4c(cc3N(C)C)[C@H](c3ccccc3)[C@H](O)C(CCCC)(CCCC)CS4(=O)=O)c(N(C)C)cc2[C@H](c2ccccc2)[C@@H]1O
• InChI: InChI=1S/C69H108N4O12S2/c1-9-13-30-68(31-14-10-2)52-86(76,77)62-50-60(58(72(5)6)48-56(62)64(66(68)74)54-26-20-17-21-27-54)84-46-44-82-42-40-80-38-36-70-34-24-19-25-35-71-37-39-81-41-43-83-45-47-85-61-51-63-57(49-59(61)73(7)8)65(55-28-22-18-23-29-55)67(75)69(32-15-11-3,33-16-12-4)53-87(63,78)79/h17-18,20-23,26-29,48-51,64-67,70-71,74-75H,9-16,19,24-25,30-47,52-53H2,1-8H3/t64-,65-,66-,67-/m0/s1
• InChIKey: BBNIGZRFTUPXOK-VZDLBADFSA-N
• XLogP: 10.99
• TPSA: 194.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.77
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCC1(CCCC)CS(=O)(=O)c2cc(OCCOCCOCCNCCCCCNCCOCCOCCOc3cc4c(cc3N(C)C)[C@H](c3ccccc3)[C@H](O)C(CCCC)(CCCC)CS4(=O)=O)c(N(C)C)cc2[C@H](c2ccccc2)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is BBNIGZRFTUPXOK-VZDLBADFSA-N. The full InChI is InChI=1S/C69H108N4O12S2/c1-9-13-30-68(31-14-10-2)52-86(76,77)62-50-60(58(72(5)6)48-56(62)64(66(68)74)54-26-20-17-21-27-54)84-46-44-82-42-40-80-38-36-70-34-24-19-25-35-71-37-39-81-41-43-83-45-47-85-61-51-63-57(49-59(61)73(7)8)65(55-28-22-18-23-29-55)67(75)69(32-15-11-3,33-16-12-4)53-87(63,78)79/h17-18,20-23,26-29,48-51,64-67,70-71,74-75H,9-16,19,24-25,30-47,52-53H2,1-8H3/t64-,65-,66-,67-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1249.77 g/mol, XLogP of 10.99, 42 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59914304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).