11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol

C87H150O12 — CID 10419007

IUPAC11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol
SMILESOCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCO)Cc1cc(OCCCCCCCCCCCO)c(OCCCCCCCCCCCO)cc1Cc1cc(OCCCCCCCCCCCO)c(OCCCCCCCCCCCO)cc1C2
InChIInChI=1S/C87H150O12/c88-55-43-31-19-7-1-13-25-37-49-61-94-82-70-76-67-78-72-84(96-63-51-39-27-15-3-9-21-33-45-57-90)86(98-65-53-41-29-17-5-11-23-35-47-59-92)74-80(78)69-81-75-87(99-66-54-42-30-18-6-12-24-36-48-60-93)85(97-64-52-40-28-16-4-10-22-34-46-58-91)73-79(81)68-77(76)71-83(82)95-62-50-38-26-14-2-8-20-32-44-56-89/h70-75,88-93H,1-69H2
InChIKeyVYMDXVZPWSNTPO-UHFFFAOYSA-N
MW1388.14 g/mol
LogP22.06
Rot. Bonds72

About 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol

11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol (PubChem CID 10419007) has the molecular formula C87H150O12 and a molecular weight of 1388.14 g/mol. Its IUPAC name is 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol.

Molecular Properties

Compound Name11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol
PubChem CID10419007
Molecular FormulaC87H150O12
Molecular Weight1388.14 g/mol
Exact Mass1387.11
IUPAC Name11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol
SMILESOCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCO)Cc1cc(OCCCCCCCCCCCO)c(OCCCCCCCCCCCO)cc1Cc1cc(OCCCCCCCCCCCO)c(OCCCCCCCCCCCO)cc1C2
InChIInChI=1S/C87H150O12/c88-55-43-31-19-7-1-13-25-37-49-61-94-82-70-76-67-78-72-84(96-63-51-39-27-15-3-9-21-33-45-57-90)86(98-65-53-41-29-17-5-11-23-35-47-59-92)74-80(78)69-81-75-87(99-66-54-42-30-18-6-12-24-36-48-60-93)85(97-64-52-40-28-16-4-10-22-34-46-58-91)73-79(81)68-77(76)71-83(82)95-62-50-38-26-14-2-8-20-32-44-56-89/h70-75,88-93H,1-69H2
InChIKeyVYMDXVZPWSNTPO-UHFFFAOYSA-N
XLogP22.06
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001388.14
LogP ≤ 522.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol?
The IUPAC name of 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol (CID 10419007) is 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol.
What is the SMILES notation for 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol?
The canonical SMILES for 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol is OCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCO)Cc1cc(OCCCCCCCCCCCO)c(OCCCCCCCCCCCO)cc1Cc1cc(OCCCCCCCCCCCO)c(OCCCCCCCCCCCO)cc1C2.
What is the InChIKey of 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol?
The InChIKey is VYMDXVZPWSNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H150O12/c88-55-43-31-19-7-1-13-25-37-49-61-94-82-70-76-67-78-72-84(96-63-51-39-27-15-3-9-21-33-45-57-90)86(98-65-53-41-29-17-5-11-23-35-47-59-92)74-80(78)69-81-75-87(99-66-54-42-30-18-6-12-24-36-48-60-93)85(97-64-52-40-28-16-4-10-22-34-46-58-91)73-79(81)68-77(76)71-83(82)95-62-50-38-26-14-2-8-20-32-44-56-89/h70-75,88-93H,1-69H2.
What are the key properties of 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol?
11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol has a molecular weight of 1388.14 g/mol, XLogP of 22.06, 72 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol is sourced from PubChem (CID 10419007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).