5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

C56H80O4 — CID 162031476

IUPAC5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCCCCCCCc1cc2c(O)c(c1)Cc1cc(CCCCCCC)cc(c1O)Cc1cc(CCCCCCC)cc(c1O)Cc1cc(CCCCCCC)cc(c1O)C2
InChIInChI=1S/C56H80O4/c1-5-9-13-17-21-25-41-29-45-37-47-31-42(26-22-18-14-10-6-2)33-49(54(47)58)39-51-35-44(28-24-20-16-12-8-4)36-52(56(51)60)40-50-34-43(27-23-19-15-11-7-3)32-48(55(50)59)38-46(30-41)53(45)57/h29-36,57-60H,5-28,37-40H2,1-4H3
InChIKeyYWBRQYQHZKSIPL-UHFFFAOYSA-N
MW817.25 g/mol
LogP15.24
Rot. Bonds24

About 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 162031476) has the molecular formula C56H80O4 and a molecular weight of 817.25 g/mol. Its IUPAC name is 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID162031476
Molecular FormulaC56H80O4
Molecular Weight817.25 g/mol
Exact Mass816.61
IUPAC Name5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCCCCCCCc1cc2c(O)c(c1)Cc1cc(CCCCCCC)cc(c1O)Cc1cc(CCCCCCC)cc(c1O)Cc1cc(CCCCCCC)cc(c1O)C2
InChIInChI=1S/C56H80O4/c1-5-9-13-17-21-25-41-29-45-37-47-31-42(26-22-18-14-10-6-2)33-49(54(47)58)39-51-35-44(28-24-20-16-12-8-4)36-52(56(51)60)40-50-34-43(27-23-19-15-11-7-3)32-48(55(50)59)38-46(30-41)53(45)57/h29-36,57-60H,5-28,37-40H2,1-4H3
InChIKeyYWBRQYQHZKSIPL-UHFFFAOYSA-N
XLogP15.24
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 515.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol with MolForge

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Related Compounds

5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136679492
2,6-dimethyl-4-octadecylphenol
CID 66619575
5-hexylbenzene-1,2,3-triol
CID 54026211
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
5,11,17,23-tetrakis[(dihexylamino)methyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 132507482
2,4,6-triheptylphenol
CID 139692303
2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate
CID 158774999
5-icosylbenzene-1,3-diol
CID 15775324
2,6-dimethyl-4-pentylphenol
CID 22625507
5-pentacosylbenzene-1,3-diol
CID 159617875
[26,27,28-tris(sulfomethyl)-5,11,17,23-tetra(undecyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methanesulfonic acid
CID 102322836
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (CID 162031476) is 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is CCCCCCCc1cc2c(O)c(c1)Cc1cc(CCCCCCC)cc(c1O)Cc1cc(CCCCCCC)cc(c1O)Cc1cc(CCCCCCC)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
The InChIKey is YWBRQYQHZKSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80O4/c1-5-9-13-17-21-25-41-29-45-37-47-31-42(26-22-18-14-10-6-2)33-49(54(47)58)39-51-35-44(28-24-20-16-12-8-4)36-52(56(51)60)40-50-34-43(27-23-19-15-11-7-3)32-48(55(50)59)38-46(30-41)53(45)57/h29-36,57-60H,5-28,37-40H2,1-4H3.
What are the key properties of 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?
5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 817.25 g/mol, XLogP of 15.24, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetraheptylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 162031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).