(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone

C142H218O10 — CID 10725271

IUPAC(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1[C@@H]1CCCCCC[C@@H]3C4=C(C(=O)C5C(C4=O)[C@H]4O[C@@H]5c5c(CCCCCCCCCCCC)c6c(c(CCCCCCCCCCCC)c54)[C@@H]4O[C@H]6C5C(=O)C6=C(C(=O)C54)[C@H]4CCCCCC[C@@H]5C4=C4[C@H]6CCCCCC[C@@H]4c4c(OCCCCCCCCCCCC)ccc(OCCCCCCCCCCCC)c45)[C@@H]4CCCCCC[C@H]2C4=C31
InChIInChI=1S/C142H218O10/c1-7-13-19-25-31-37-43-49-55-69-91-109-127-129(141-133-131(139(127)151-141)135(143)123-105-87-75-61-57-71-83-101-115(105)117-103(85-73-59-63-77-89-107(117)125(123)137(133)145)121-113(149-99-81-67-53-47-41-35-29-23-17-11-5)95-93-111(119(101)121)147-97-79-65-51-45-39-33-27-21-15-9-3)110(92-70-56-50-44-38-32-26-20-14-8-2)130-128(109)140-132-134(142(130)152-140)138(146)126-108-90-78-64-60-74-86-104-118(108)116-102(84-72-58-62-76-88-106(116)124(126)136(132)144)120-112(148-98-80-66-52-46-40-34-28-22-16-10-4)94-96-114(122(104)120)150-100-82-68-54-48-42-36-30-24-18-12-6/h93-96,101-108,131-134,139-142H,7-92,97-100H2,1-6H3/t101-,102-,103+,104+,105+,106+,107-,108-,131?,132?,133?,134?,139+,140+,141-,142-
InChIKeyBKUANFXPQKCHIU-ZWLKVPDXSA-N
MW2085.30 g/mol
LogP41.69
Rot. Bonds70

About (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone

(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone (PubChem CID 10725271) has the molecular formula C142H218O10 and a molecular weight of 2085.30 g/mol. Its IUPAC name is (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone.

Molecular Properties

Compound Name(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone
PubChem CID10725271
Molecular FormulaC142H218O10
Molecular Weight2085.30 g/mol
Exact Mass2083.66
IUPAC Name(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1[C@@H]1CCCCCC[C@@H]3C4=C(C(=O)C5C(C4=O)[C@H]4O[C@@H]5c5c(CCCCCCCCCCCC)c6c(c(CCCCCCCCCCCC)c54)[C@@H]4O[C@H]6C5C(=O)C6=C(C(=O)C54)[C@H]4CCCCCC[C@@H]5C4=C4[C@H]6CCCCCC[C@@H]4c4c(OCCCCCCCCCCCC)ccc(OCCCCCCCCCCCC)c45)[C@@H]4CCCCCC[C@H]2C4=C31
InChIInChI=1S/C142H218O10/c1-7-13-19-25-31-37-43-49-55-69-91-109-127-129(141-133-131(139(127)151-141)135(143)123-105-87-75-61-57-71-83-101-115(105)117-103(85-73-59-63-77-89-107(117)125(123)137(133)145)121-113(149-99-81-67-53-47-41-35-29-23-17-11-5)95-93-111(119(101)121)147-97-79-65-51-45-39-33-27-21-15-9-3)110(92-70-56-50-44-38-32-26-20-14-8-2)130-128(109)140-132-134(142(130)152-140)138(146)126-108-90-78-64-60-74-86-104-118(108)116-102(84-72-58-62-76-88-106(116)124(126)136(132)144)120-112(148-98-80-66-52-46-40-34-28-22-16-10-4)94-96-114(122(104)120)150-100-82-68-54-48-42-36-30-24-18-12-6/h93-96,101-108,131-134,139-142H,7-92,97-100H2,1-6H3/t101-,102-,103+,104+,105+,106+,107-,108-,131?,132?,133?,134?,139+,140+,141-,142-
InChIKeyBKUANFXPQKCHIU-ZWLKVPDXSA-N
XLogP41.69
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds70
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002085.30
LogP ≤ 541.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone?
The IUPAC name of (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone (CID 10725271) is (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone.
What is the SMILES notation for (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone?
The canonical SMILES for (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone is CCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1[C@@H]1CCCCCC[C@@H]3C4=C(C(=O)C5C(C4=O)[C@H]4O[C@@H]5c5c(CCCCCCCCCCCC)c6c(c(CCCCCCCCCCCC)c54)[C@@H]4O[C@H]6C5C(=O)C6=C(C(=O)C54)[C@H]4CCCCCC[C@@H]5C4=C4[C@H]6CCCCCC[C@@H]4c4c(OCCCCCCCCCCCC)ccc(OCCCCCCCCCCCC)c45)[C@@H]4CCCCCC[C@H]2C4=C31.
What is the InChIKey of (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone?
The InChIKey is BKUANFXPQKCHIU-ZWLKVPDXSA-N. The full InChI is InChI=1S/C142H218O10/c1-7-13-19-25-31-37-43-49-55-69-91-109-127-129(141-133-131(139(127)151-141)135(143)123-105-87-75-61-57-71-83-101-115(105)117-103(85-73-59-63-77-89-107(117)125(123)137(133)145)121-113(149-99-81-67-53-47-41-35-29-23-17-11-5)95-93-111(119(101)121)147-97-79-65-51-45-39-33-27-21-15-9-3)110(92-70-56-50-44-38-32-26-20-14-8-2)130-128(109)140-132-134(142(130)152-140)138(146)126-108-90-78-64-60-74-86-104-118(108)116-102(84-72-58-62-76-88-106(116)124(126)136(132)144)120-112(148-98-80-66-52-46-40-34-28-22-16-10-4)94-96-114(122(104)120)150-100-82-68-54-48-42-36-30-24-18-12-6/h93-96,101-108,131-134,139-142H,7-92,97-100H2,1-6H3/t101-,102-,103+,104+,105+,106+,107-,108-,131?,132?,133?,134?,139+,140+,141-,142-.
What are the key properties of (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone?
(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone has a molecular weight of 2085.30 g/mol, XLogP of 41.69, 70 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone is sourced from PubChem (CID 10725271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).