26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol

C48H62Br2O4 — CID 15351359

IUPAC26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCBr)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCBr)C2
InChIInChI=1S/C48H62Br2O4/c1-45(2,3)37-21-29-17-33-25-39(47(7,8)9)27-35(43(33)53-15-13-49)19-31-23-38(46(4,5)6)24-32(42(31)52)20-36-28-40(48(10,11)12)26-34(44(36)54-16-14-50)18-30(22-37)41(29)51/h21-28,51-52H,13-20H2,1-12H3
InChIKeyVSBHTLRRWGSVDO-UHFFFAOYSA-N
MW862.83 g/mol
LogP12.51
Rot. Bonds6

About 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol

26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol (PubChem CID 15351359) has the molecular formula C48H62Br2O4 and a molecular weight of 862.83 g/mol. Its IUPAC name is 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol.

Molecular Properties

Compound Name26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol
PubChem CID15351359
Molecular FormulaC48H62Br2O4
Molecular Weight862.83 g/mol
Exact Mass860.30
IUPAC Name26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCBr)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCBr)C2
InChIInChI=1S/C48H62Br2O4/c1-45(2,3)37-21-29-17-33-25-39(47(7,8)9)27-35(43(33)53-15-13-49)19-31-23-38(46(4,5)6)24-32(42(31)52)20-36-28-40(48(10,11)12)26-34(44(36)54-16-14-50)18-30(22-37)41(29)51/h21-28,51-52H,13-20H2,1-12H3
InChIKeyVSBHTLRRWGSVDO-UHFFFAOYSA-N
XLogP12.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.83
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol?
The IUPAC name of 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol (CID 15351359) is 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol.
What is the SMILES notation for 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol?
The canonical SMILES for 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCBr)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCBr)C2.
What is the InChIKey of 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol?
The InChIKey is VSBHTLRRWGSVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62Br2O4/c1-45(2,3)37-21-29-17-33-25-39(47(7,8)9)27-35(43(33)53-15-13-49)19-31-23-38(46(4,5)6)24-32(42(31)52)20-36-28-40(48(10,11)12)26-34(44(36)54-16-14-50)18-30(22-37)41(29)51/h21-28,51-52H,13-20H2,1-12H3.
What are the key properties of 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol?
26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol has a molecular weight of 862.83 g/mol, XLogP of 12.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis(2-bromoethoxy)-5,11,17,23-tetratert-butylpentacyclo[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-25,27-diol is sourced from PubChem (CID 15351359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).