[4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C140H144O16S4 — CID 122527134

IUPAC[4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc2cc1CC(C)SCCOCCOCCSC(C)Cc1cc(ccc1OC)C(C)(C)c1ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7)cc6)cc5)cc4)cc3)c(c1)CC(C)SCCOCCOCCSC(C)Cc1cc(ccc1Oc1ccc(C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)cc1)C2(C)C
InChIInChI=1S/C140H144O16S4/c1-93-17-21-99(22-18-93)133(141)101-25-49-119(50-26-101)151-123-61-37-111(38-62-123)137(7,8)113-41-65-125(66-42-113)153-121-53-29-103(30-54-121)135(143)105-33-57-127(58-34-105)155-131-71-47-117-91-109(131)87-97(5)159-83-79-149-75-76-150-80-84-160-98(6)88-110-92-118(140(13,14)116-46-70-130(146-16)108(90-116)86-96(4)158-82-78-148-74-73-147-77-81-157-95(3)85-107-89-115(139(117,11)12)45-69-129(107)145-15)48-72-132(110)156-128-59-35-106(36-60-128)136(144)104-31-55-122(56-32-104)154-126-67-43-114(44-68-126)138(9,10)112-39-63-124(64-40-112)152-120-51-27-102(28-52-120)134(142)100-23-19-94(2)20-24-100/h17-72,89-92,95-98H,73-88H2,1-16H3
InChIKeyWHTRMMSTQYNBAB-UHFFFAOYSA-N
MW2210.94 g/mol
LogP33.74
Rot. Bonds26

About [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 122527134) has the molecular formula C140H144O16S4 and a molecular weight of 2210.94 g/mol. Its IUPAC name is [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID122527134
Molecular FormulaC140H144O16S4
Molecular Weight2210.94 g/mol
Exact Mass2208.93
IUPAC Name[4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc2cc1CC(C)SCCOCCOCCSC(C)Cc1cc(ccc1OC)C(C)(C)c1ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7)cc6)cc5)cc4)cc3)c(c1)CC(C)SCCOCCOCCSC(C)Cc1cc(ccc1Oc1ccc(C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)cc1)C2(C)C
InChIInChI=1S/C140H144O16S4/c1-93-17-21-99(22-18-93)133(141)101-25-49-119(50-26-101)151-123-61-37-111(38-62-123)137(7,8)113-41-65-125(66-42-113)153-121-53-29-103(30-54-121)135(143)105-33-57-127(58-34-105)155-131-71-47-117-91-109(131)87-97(5)159-83-79-149-75-76-150-80-84-160-98(6)88-110-92-118(140(13,14)116-46-70-130(146-16)108(90-116)86-96(4)158-82-78-148-74-73-147-77-81-157-95(3)85-107-89-115(139(117,11)12)45-69-129(107)145-15)48-72-132(110)156-128-59-35-106(36-60-128)136(144)104-31-55-122(56-32-104)154-126-67-43-114(44-68-126)138(9,10)112-39-63-124(64-40-112)152-120-51-27-102(28-52-120)134(142)100-23-19-94(2)20-24-100/h17-72,89-92,95-98H,73-88H2,1-16H3
InChIKeyWHTRMMSTQYNBAB-UHFFFAOYSA-N
XLogP33.74
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002210.94
LogP ≤ 533.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 122527134) is [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is COc1ccc2cc1CC(C)SCCOCCOCCSC(C)Cc1cc(ccc1OC)C(C)(C)c1ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7)cc6)cc5)cc4)cc3)c(c1)CC(C)SCCOCCOCCSC(C)Cc1cc(ccc1Oc1ccc(C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)cc1)C2(C)C.
What is the InChIKey of [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is WHTRMMSTQYNBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H144O16S4/c1-93-17-21-99(22-18-93)133(141)101-25-49-119(50-26-101)151-123-61-37-111(38-62-123)137(7,8)113-41-65-125(66-42-113)153-121-53-29-103(30-54-121)135(143)105-33-57-127(58-34-105)155-131-71-47-117-91-109(131)87-97(5)159-83-79-149-75-76-150-80-84-160-98(6)88-110-92-118(140(13,14)116-46-70-130(146-16)108(90-116)86-96(4)158-82-78-148-74-73-147-77-81-157-95(3)85-107-89-115(139(117,11)12)45-69-129(107)145-15)48-72-132(110)156-128-59-35-106(36-60-128)136(144)104-31-55-122(56-32-104)154-126-67-43-114(44-68-126)138(9,10)112-39-63-124(64-40-112)152-120-51-27-102(28-52-120)134(142)100-23-19-94(2)20-24-100/h17-72,89-92,95-98H,73-88H2,1-16H3.
What are the key properties of [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 2210.94 g/mol, XLogP of 33.74, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-[4-[4-[[31,48-dimethoxy-2,2,9,20,27,27,34,45-octamethyl-23-[4-[4-[4-[2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-13,16,38,41-tetraoxa-10,19,35,44-tetrathiapentacyclo[45.3.1.13,7.122,26.128,32]tetrapentaconta-1(51),3(54),4,6,22,24,26(53),28(52),29,31,47,49-dodecaen-6-yl]oxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 122527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).