6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione

C118H136N8O9 — CID 135080808

IUPAC6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc3c(cc2Oc2ccc(C(C)(C)CC(C)(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)C(=O)OC6=O)-c2cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc2-4)c2cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C118H136N8O9/c1-107(2,3)63-113(19,20)69-31-43-75(44-32-69)129-91-57-83-85(59-93(91)131-77-47-35-71(36-48-77)115(23,24)65-109(7,8)9)101-122-99(83)120-97-81-55-89-90(106(128)135-105(89)127)56-82(81)98(119-97)121-100-84-58-92(130-76-45-33-70(34-46-76)114(21,22)64-108(4,5)6)94(132-78-49-37-72(38-50-78)116(25,26)66-110(10,11)12)60-86(84)102(123-100)125-104-88-62-96(134-80-53-41-74(42-54-80)118(29,30)68-112(16,17)18)95(61-87(88)103(124-101)126-104)133-79-51-39-73(40-52-79)117(27,28)67-111(13,14)15/h31-62H,63-68H2,1-30H3,(H2,119,120,121,122,123,124,125,126)
InChIKeyNESUUQSAZTUJEK-UHFFFAOYSA-N
MW1810.43 g/mol
LogP33.22
Rot. Bonds24

About 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione

6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione (PubChem CID 135080808) has the molecular formula C118H136N8O9 and a molecular weight of 1810.43 g/mol. Its IUPAC name is 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione.

Molecular Properties

Compound Name6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione
PubChem CID135080808
Molecular FormulaC118H136N8O9
Molecular Weight1810.43 g/mol
Exact Mass1809.04
IUPAC Name6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2cc3c(cc2Oc2ccc(C(C)(C)CC(C)(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)C(=O)OC6=O)-c2cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc2-4)c2cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C118H136N8O9/c1-107(2,3)63-113(19,20)69-31-43-75(44-32-69)129-91-57-83-85(59-93(91)131-77-47-35-71(36-48-77)115(23,24)65-109(7,8)9)101-122-99(83)120-97-81-55-89-90(106(128)135-105(89)127)56-82(81)98(119-97)121-100-84-58-92(130-76-45-33-70(34-46-76)114(21,22)64-108(4,5)6)94(132-78-49-37-72(38-50-78)116(25,26)66-110(10,11)12)60-86(84)102(123-100)125-104-88-62-96(134-80-53-41-74(42-54-80)118(29,30)68-112(16,17)18)95(61-87(88)103(124-101)126-104)133-79-51-39-73(40-52-79)117(27,28)67-111(13,14)15/h31-62H,63-68H2,1-30H3,(H2,119,120,121,122,123,124,125,126)
InChIKeyNESUUQSAZTUJEK-UHFFFAOYSA-N
XLogP33.22
TPSA207.67 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.43
LogP ≤ 533.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione?
The IUPAC name of 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione (CID 135080808) is 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione.
What is the SMILES notation for 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione?
The canonical SMILES for 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione is CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c(cc2Oc2ccc(C(C)(C)CC(C)(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc6c(cc52)C(=O)OC6=O)-c2cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc2-4)c2cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)cc32)cc1.
What is the InChIKey of 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione?
The InChIKey is NESUUQSAZTUJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H136N8O9/c1-107(2,3)63-113(19,20)69-31-43-75(44-32-69)129-91-57-83-85(59-93(91)131-77-47-35-71(36-48-77)115(23,24)65-109(7,8)9)101-122-99(83)120-97-81-55-89-90(106(128)135-105(89)127)56-82(81)98(119-97)121-100-84-58-92(130-76-45-33-70(34-46-76)114(21,22)64-108(4,5)6)94(132-78-49-37-72(38-50-78)116(25,26)66-110(10,11)12)60-86(84)102(123-100)125-104-88-62-96(134-80-53-41-74(42-54-80)118(29,30)68-112(16,17)18)95(61-87(88)103(124-101)126-104)133-79-51-39-73(40-52-79)117(27,28)67-111(13,14)15/h31-62H,63-68H2,1-30H3,(H2,119,120,121,122,123,124,125,126).
What are the key properties of 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione?
6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione has a molecular weight of 1810.43 g/mol, XLogP of 33.22, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25-hexakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-35-oxa-2,11,20,29,40,41,42,43-octazadecacyclo[28.9.1.13,10.112,19.121,28.04,9.013,18.022,27.031,39.033,37]tritetraconta-1,3(43),4,6,8,10,12,14,16,18,20,22,24,26,28(41),29,31,33(37),38-nonadecaene-34,36-dione is sourced from PubChem (CID 135080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).