11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol

C52H70Br2O6 — CID 10748433

IUPAC11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol
SMILESCCCCCCOc1c2cc(O)cc1Cc1cc(Br)cc(c1OCCCCCC)Cc1cc(O)cc(c1OCCCCCC)Cc1cc(Br)cc(c1OCCCCCC)C2
InChIInChI=1S/C52H70Br2O6/c1-5-9-13-17-21-57-49-37-25-41-33-47(55)35-43(51(41)59-23-19-15-11-7-3)27-39-31-46(54)32-40(50(39)58-22-18-14-10-6-2)28-44-36-48(56)34-42(26-38(49)30-45(53)29-37)52(44)60-24-20-16-12-8-4/h29-36,55-56H,5-28H2,1-4H3
InChIKeyDDTHCODCVDFDBS-UHFFFAOYSA-N
MW950.93 g/mol
LogP15.14
Rot. Bonds24

About 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol

11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol (PubChem CID 10748433) has the molecular formula C52H70Br2O6 and a molecular weight of 950.93 g/mol. Its IUPAC name is 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol.

Molecular Properties

Compound Name11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol
PubChem CID10748433
Molecular FormulaC52H70Br2O6
Molecular Weight950.93 g/mol
Exact Mass948.35
IUPAC Name11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol
SMILESCCCCCCOc1c2cc(O)cc1Cc1cc(Br)cc(c1OCCCCCC)Cc1cc(O)cc(c1OCCCCCC)Cc1cc(Br)cc(c1OCCCCCC)C2
InChIInChI=1S/C52H70Br2O6/c1-5-9-13-17-21-57-49-37-25-41-33-47(55)35-43(51(41)59-23-19-15-11-7-3)27-39-31-46(54)32-40(50(39)58-22-18-14-10-6-2)28-44-36-48(56)34-42(26-38(49)30-45(53)29-37)52(44)60-24-20-16-12-8-4/h29-36,55-56H,5-28H2,1-4H3
InChIKeyDDTHCODCVDFDBS-UHFFFAOYSA-N
XLogP15.14
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.93
LogP ≤ 515.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol with MolForge

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Related Compounds

5,17-Dibromo-26,28-di-propoxycalix[4]arene
CID 2733470
5,17-Dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[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
CID 102428744
5,11,17,23-Tetrabromo-25,26,27,28-tetrabutoxypentacyclo[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
CID 12103698
5,17-Dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 15784515
5,17-Dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,27-diol
CID 100947060
4-[2-[2-[(2-Bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol
CID 56628524
2-[2-[2-(4-Bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol
CID 58185161
CID 70456180
CID 70456180
4-[2,3-Bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
CID 70456181
4-[[3-Bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol
CID 91613886
Sodium;4-[2-[2-[(2-bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol;hydride
CID 173412304
Benzyloxycalix[6]arene
CID 16145591

Frequently Asked Questions

What is the IUPAC name of 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol?
The IUPAC name of 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol (CID 10748433) is 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol.
What is the SMILES notation for 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol?
The canonical SMILES for 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol is CCCCCCOc1c2cc(O)cc1Cc1cc(Br)cc(c1OCCCCCC)Cc1cc(O)cc(c1OCCCCCC)Cc1cc(Br)cc(c1OCCCCCC)C2.
What is the InChIKey of 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol?
The InChIKey is DDTHCODCVDFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70Br2O6/c1-5-9-13-17-21-57-49-37-25-41-33-47(55)35-43(51(41)59-23-19-15-11-7-3)27-39-31-46(54)32-40(50(39)58-22-18-14-10-6-2)28-44-36-48(56)34-42(26-38(49)30-45(53)29-37)52(44)60-24-20-16-12-8-4/h29-36,55-56H,5-28H2,1-4H3.
What are the key properties of 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol?
11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol has a molecular weight of 950.93 g/mol, XLogP of 15.14, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-dibromo-25,26,27,28-tetrahexoxypentacyclo[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-5,17-diol is sourced from PubChem (CID 10748433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).