9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol

C144H192O8 — CID 134982381

IUPAC9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
SMILESCCCCCCCCCCCCOc1cc2c(cc1O)-c1ccc(cc1)-c1ccc(cc1)-c1cc(O)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc(cc1)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc(cc1)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C144H192O8/c1-7-13-19-25-31-37-43-49-55-61-99-147-139-107-131-123-87-71-115(72-88-123)117-75-91-125(92-76-117)133-109-141(149-101-63-57-51-45-39-33-27-21-15-9-3)143(151-103-65-59-53-47-41-35-29-23-17-11-5)111-135(133)127-95-79-119(80-96-127)120-81-97-128(98-82-120)136-112-144(152-104-66-60-54-48-42-36-30-24-18-12-6)142(150-102-64-58-52-46-40-34-28-22-16-10-4)110-134(136)126-93-77-118(78-94-126)116-73-89-124(90-74-116)132-108-140(148-100-62-56-50-44-38-32-26-20-14-8-2)138(146)106-130(132)122-85-69-114(70-86-122)113-67-83-121(84-68-113)129(131)105-137(139)145/h67-98,105-112,145-146H,7-66,99-104H2,1-6H3/b114-113-,117-115-,118-116-,120-119-,129-121-,130-122-,131-123-,132-124-,133-125-,134-126-,135-127-,136-128-
InChIKeyLBGSTQZUMGEACX-BKAPTJJKSA-N
MW2051.11 g/mol
LogP45.21
Rot. Bonds72

About 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol

9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol (PubChem CID 134982381) has the molecular formula C144H192O8 and a molecular weight of 2051.11 g/mol. Its IUPAC name is 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol.

Molecular Properties

Compound Name9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
PubChem CID134982381
Molecular FormulaC144H192O8
Molecular Weight2051.11 g/mol
Exact Mass2049.46
IUPAC Name9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
SMILESCCCCCCCCCCCCOc1cc2c(cc1O)-c1ccc(cc1)-c1ccc(cc1)-c1cc(O)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc(cc1)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc(cc1)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C144H192O8/c1-7-13-19-25-31-37-43-49-55-61-99-147-139-107-131-123-87-71-115(72-88-123)117-75-91-125(92-76-117)133-109-141(149-101-63-57-51-45-39-33-27-21-15-9-3)143(151-103-65-59-53-47-41-35-29-23-17-11-5)111-135(133)127-95-79-119(80-96-127)120-81-97-128(98-82-120)136-112-144(152-104-66-60-54-48-42-36-30-24-18-12-6)142(150-102-64-58-52-46-40-34-28-22-16-10-4)110-134(136)126-93-77-118(78-94-126)116-73-89-124(90-74-116)132-108-140(148-100-62-56-50-44-38-32-26-20-14-8-2)138(146)106-130(132)122-85-69-114(70-86-122)113-67-83-121(84-68-113)129(131)105-137(139)145/h67-98,105-112,145-146H,7-66,99-104H2,1-6H3/b114-113-,117-115-,118-116-,120-119-,129-121-,130-122-,131-123-,132-124-,133-125-,134-126-,135-127-,136-128-
InChIKeyLBGSTQZUMGEACX-BKAPTJJKSA-N
XLogP45.21
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds72
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002051.11
LogP ≤ 545.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol?
The IUPAC name of 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol (CID 134982381) is 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol.
What is the SMILES notation for 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol?
The canonical SMILES for 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol is CCCCCCCCCCCCOc1cc2c(cc1O)-c1ccc(cc1)-c1ccc(cc1)-c1cc(O)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc(cc1)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc(cc1)-c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1-c1ccc(cc1)-c1ccc-2cc1.
What is the InChIKey of 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol?
The InChIKey is LBGSTQZUMGEACX-BKAPTJJKSA-N. The full InChI is InChI=1S/C144H192O8/c1-7-13-19-25-31-37-43-49-55-61-99-147-139-107-131-123-87-71-115(72-88-123)117-75-91-125(92-76-117)133-109-141(149-101-63-57-51-45-39-33-27-21-15-9-3)143(151-103-65-59-53-47-41-35-29-23-17-11-5)111-135(133)127-95-79-119(80-96-127)120-81-97-128(98-82-120)136-112-144(152-104-66-60-54-48-42-36-30-24-18-12-6)142(150-102-64-58-52-46-40-34-28-22-16-10-4)110-134(136)126-93-77-118(78-94-126)116-73-89-124(90-74-116)132-108-140(148-100-62-56-50-44-38-32-26-20-14-8-2)138(146)106-130(132)122-85-69-114(70-86-122)113-67-83-121(84-68-113)129(131)105-137(139)145/h67-98,105-112,145-146H,7-66,99-104H2,1-6H3/b114-113-,117-115-,118-116-,120-119-,129-121-,130-122-,131-123-,132-124-,133-125-,134-126-,135-127-,136-128-.
What are the key properties of 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol?
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol has a molecular weight of 2051.11 g/mol, XLogP of 45.21, 72 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol is sourced from PubChem (CID 134982381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).