4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene

C138H228O12 — CID 56647445

About 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene

4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene (PubChem CID 56647445) has the molecular formula C138H228O12 and a molecular weight of 2079.33 g/mol. Its IUPAC name is 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene.

Molecular Properties

• Compound Name: 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
• PubChem CID: 56647445
• Molecular Formula: C138H228O12
• Molecular Weight: 2079.33 g/mol
• Exact Mass: 2077.72
• IUPAC Name: 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
• SMILES: CCCCCCCCOc1cc2c(OCCCCCCCC)cc1Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)C2
• InChI: InChI=1S/C138H228O12/c1-13-25-37-49-61-73-85-139-127-103-116-98-118-106-132(144-90-78-66-54-42-30-18-6)120(108-131(118)143-89-77-65-53-41-29-17-5)100-122-110-136(148-94-82-70-58-46-34-22-10)124(112-135(122)147-93-81-69-57-45-33-21-9)102-126-114-137(149-95-83-71-59-47-35-23-11)125(113-138(126)150-96-84-72-60-48-36-24-12)101-123-111-133(145-91-79-67-55-43-31-19-7)121(109-134(123)146-92-80-68-56-44-32-20-8)99-119-107-129(141-87-75-63-51-39-27-15-3)117(105-130(119)142-88-76-64-52-40-28-16-4)97-115(127)104-128(116)140-86-74-62-50-38-26-14-2/h103-114H,13-102H2,1-12H3
• InChIKey: KYKBZPZXYOJLRC-UHFFFAOYSA-N
• XLogP: 42.42
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 96
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.33
LogP ≤ 5	42.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?

The IUPAC name of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene (CID 56647445) is 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene.

What is the SMILES notation for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?

The canonical SMILES for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene is CCCCCCCCOc1cc2c(OCCCCCCCC)cc1Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)Cc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)C2.

What is the InChIKey of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?

The InChIKey is KYKBZPZXYOJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H228O12/c1-13-25-37-49-61-73-85-139-127-103-116-98-118-106-132(144-90-78-66-54-42-30-18-6)120(108-131(118)143-89-77-65-53-41-29-17-5)100-122-110-136(148-94-82-70-58-46-34-22-10)124(112-135(122)147-93-81-69-57-45-33-21-9)102-126-114-137(149-95-83-71-59-47-35-23-11)125(113-138(126)150-96-84-72-60-48-36-24-12)101-123-111-133(145-91-79-67-55-43-31-19-7)121(109-134(123)146-92-80-68-56-44-32-20-8)99-119-107-129(141-87-75-63-51-39-27-15-3)117(105-130(119)142-88-76-64-52-40-28-16-4)97-115(127)104-128(116)140-86-74-62-50-38-26-14-2/h103-114H,13-102H2,1-12H3.

What are the key properties of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?

4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene has a molecular weight of 2079.33 g/mol, XLogP of 42.42, 96 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene is sourced from PubChem (CID 56647445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).