(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

C69H112N4O12S2 — CID 59964017

About (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

(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 (PubChem CID 59964017) has the molecular formula C69H112N4O12S2 and a molecular weight of 1253.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59964017
• Molecular Formula: C69H112N4O12S2
• Molecular Weight: 1253.81 g/mol
• Exact Mass: 1252.77
• IUPAC Name: (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
• SMILES: CCCCC1(CCCC)CS(O)(O)c2ccc(N(C)C)cc2[C@H](c2cccc(OCCOCCOCCNCCCCCNCCOCCOCCOc3cccc([C@H]4c5cc(N(C)C)ccc5S(O)(O)CC(CCCC)(CCCC)[C@H]4O)c3)c2)[C@@H]1O
• InChI: InChI=1S/C69H112N4O12S2/c1-9-13-30-68(31-14-10-2)52-86(76,77)62-28-26-56(72(5)6)50-60(62)64(66(68)74)54-22-20-24-58(48-54)84-46-44-82-42-40-80-38-36-70-34-18-17-19-35-71-37-39-81-41-43-83-45-47-85-59-25-21-23-55(49-59)65-61-51-57(73(7)8)27-29-63(61)87(78,79)53-69(67(65)75,32-15-11-3)33-16-12-4/h20-29,48-51,64-67,70-71,74-79H,9-19,30-47,52-53H2,1-8H3/t64-,65-,66-,67-/m0/s1
• InChIKey: XHQYPCBWKGGLJO-VZDLBADFSA-N
• XLogP: 13.66
• TPSA: 207.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1253.81
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	8
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-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCC1(CCCC)CS(O)(O)c2ccc(N(C)C)cc2[C@H](c2cccc(OCCOCCOCCNCCCCCNCCOCCOCCOc3cccc([C@H]4c5cc(N(C)C)ccc5S(O)(O)CC(CCCC)(CCCC)[C@H]4O)c3)c2)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is XHQYPCBWKGGLJO-VZDLBADFSA-N. The full InChI is InChI=1S/C69H112N4O12S2/c1-9-13-30-68(31-14-10-2)52-86(76,77)62-28-26-56(72(5)6)50-60(62)64(66(68)74)54-22-20-24-58(48-54)84-46-44-82-42-40-80-38-36-70-34-18-17-19-35-71-37-39-81-41-43-83-45-47-85-59-25-21-23-55(49-59)65-61-51-57(73(7)8)27-29-63(61)87(78,79)53-69(67(65)75,32-15-11-3)33-16-12-4/h20-29,48-51,64-67,70-71,74-79H,9-19,30-47,52-53H2,1-8H3/t64-,65-,66-,67-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1253.81 g/mol, XLogP of 13.66, 42 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59964017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).