11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

C34H34Br2O4 — CID 2733470

IUPAC11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCCCOc1c2cccc1Cc1cc(Br)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(Br)cc(c1O)C2
InChIInChI=1S/C34H34Br2O4/c1-3-11-39-33-21-7-5-8-22(33)14-26-18-30(36)20-28(32(26)38)16-24-10-6-9-23(34(24)40-12-4-2)15-27-19-29(35)17-25(13-21)31(27)37/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3
InChIKeyNHTBSNJGOLUDGT-UHFFFAOYSA-N
MW666.45 g/mol
LogP8.88
Rot. Bonds6

About 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (PubChem CID 2733470) has the molecular formula C34H34Br2O4 and a molecular weight of 666.45 g/mol. Its IUPAC name is 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
PubChem CID2733470
Molecular FormulaC34H34Br2O4
Molecular Weight666.45 g/mol
Exact Mass664.08
IUPAC Name11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCCCOc1c2cccc1Cc1cc(Br)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(Br)cc(c1O)C2
InChIInChI=1S/C34H34Br2O4/c1-3-11-39-33-21-7-5-8-22(33)14-26-18-30(36)20-28(32(26)38)16-24-10-6-9-23(34(24)40-12-4-2)15-27-19-29(35)17-25(13-21)31(27)37/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3
InChIKeyNHTBSNJGOLUDGT-UHFFFAOYSA-N
XLogP8.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.45
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The IUPAC name of 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (CID 2733470) is 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is CCCOc1c2cccc1Cc1cc(Br)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(Br)cc(c1O)C2.
What is the InChIKey of 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The InChIKey is NHTBSNJGOLUDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br2O4/c1-3-11-39-33-21-7-5-8-22(33)14-26-18-30(36)20-28(32(26)38)16-24-10-6-9-23(34(24)40-12-4-2)15-27-19-29(35)17-25(13-21)31(27)37/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3.
What are the key properties of 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol has a molecular weight of 666.45 g/mol, XLogP of 8.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 2733470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).