11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol

C104H186N8O8S8 — CID 10654153

IUPAC11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol
SMILESOCCCCCCCCCCCSC1=C(SCCCCCCCCCCCO)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCCCO)c4SCCCCCCCCCCCO)c(SCCCCCCCCCCCO)c3SCCCCCCCCCCCO)C(SCCCCCCCCCCCO)=C1SCCCCCCCCCCCO
InChIInChI=1S/C104H186N8O8S8/c113-73-57-41-25-9-1-17-33-49-65-81-121-89-90(122-82-66-50-34-18-2-10-26-42-58-74-114)98-105-97(89)109-99-91(123-83-67-51-35-19-3-11-27-43-59-75-115)92(124-84-68-52-36-20-4-12-28-44-60-76-116)101(106-99)111-103-95(127-87-71-55-39-23-7-15-31-47-63-79-119)96(128-88-72-56-40-24-8-16-32-48-64-80-120)104(108-103)112-102-94(126-86-70-54-38-22-6-14-30-46-62-78-118)93(100(107-102)110-98)125-85-69-53-37-21-5-13-29-45-61-77-117/h113-120H,1-88H2,(H2,105,106,107,108,109,110,111,112)
InChIKeyHDJHBNQFLUEWDF-UHFFFAOYSA-N
MW1933.22 g/mol
LogP30.87
Rot. Bonds96

About 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol

11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol (PubChem CID 10654153) has the molecular formula C104H186N8O8S8 and a molecular weight of 1933.22 g/mol. Its IUPAC name is 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol.

Molecular Properties

Compound Name11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol
PubChem CID10654153
Molecular FormulaC104H186N8O8S8
Molecular Weight1933.22 g/mol
Exact Mass1931.22
IUPAC Name11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol
SMILESOCCCCCCCCCCCSC1=C(SCCCCCCCCCCCO)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCCCO)c4SCCCCCCCCCCCO)c(SCCCCCCCCCCCO)c3SCCCCCCCCCCCO)C(SCCCCCCCCCCCO)=C1SCCCCCCCCCCCO
InChIInChI=1S/C104H186N8O8S8/c113-73-57-41-25-9-1-17-33-49-65-81-121-89-90(122-82-66-50-34-18-2-10-26-42-58-74-114)98-105-97(89)109-99-91(123-83-67-51-35-19-3-11-27-43-59-75-115)92(124-84-68-52-36-20-4-12-28-44-60-76-116)101(106-99)111-103-95(127-87-71-55-39-23-7-15-31-47-63-79-119)96(128-88-72-56-40-24-8-16-32-48-64-80-120)104(108-103)112-102-94(126-86-70-54-38-22-6-14-30-46-62-78-118)93(100(107-102)110-98)125-85-69-53-37-21-5-13-29-45-61-77-117/h113-120H,1-88H2,(H2,105,106,107,108,109,110,111,112)
InChIKeyHDJHBNQFLUEWDF-UHFFFAOYSA-N
XLogP30.87
TPSA270.76 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds96
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001933.22
LogP ≤ 530.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol?
The IUPAC name of 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol (CID 10654153) is 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol.
What is the SMILES notation for 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol?
The canonical SMILES for 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol is OCCCCCCCCCCCSC1=C(SCCCCCCCCCCCO)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCCCO)c4SCCCCCCCCCCCO)c(SCCCCCCCCCCCO)c3SCCCCCCCCCCCO)C(SCCCCCCCCCCCO)=C1SCCCCCCCCCCCO.
What is the InChIKey of 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol?
The InChIKey is HDJHBNQFLUEWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H186N8O8S8/c113-73-57-41-25-9-1-17-33-49-65-81-121-89-90(122-82-66-50-34-18-2-10-26-42-58-74-114)98-105-97(89)109-99-91(123-83-67-51-35-19-3-11-27-43-59-75-115)92(124-84-68-52-36-20-4-12-28-44-60-76-116)101(106-99)111-103-95(127-87-71-55-39-23-7-15-31-47-63-79-119)96(128-88-72-56-40-24-8-16-32-48-64-80-120)104(108-103)112-102-94(126-86-70-54-38-22-6-14-30-46-62-78-118)93(100(107-102)110-98)125-85-69-53-37-21-5-13-29-45-61-77-117/h113-120H,1-88H2,(H2,105,106,107,108,109,110,111,112).
What are the key properties of 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol?
11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol has a molecular weight of 1933.22 g/mol, XLogP of 30.87, 96 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[5,9,10,14,15,19,20-heptakis(11-hydroxyundecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecan-1-ol is sourced from PubChem (CID 10654153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).