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

C34H34Br2O4 — CID 100947060

IUPAC5,17-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
SMILESCCCOc1c2cc(Br)cc1Cc1cccc(c1O)Cc1cc(Br)cc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C34H34Br2O4/c1-3-11-39-33-25-13-21-7-5-9-23(31(21)37)15-27-19-30(36)20-28(34(27)40-12-4-2)16-24-10-6-8-22(32(24)38)14-26(33)18-29(35)17-25/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3
InChIKeyNSOVTVVYJZFRFS-UHFFFAOYSA-N
MW666.45 g/mol
LogP8.88
Rot. Bonds6

About 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

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 (PubChem CID 100947060) has the molecular formula C34H34Br2O4 and a molecular weight of 666.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,17-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
PubChem CID100947060
Molecular FormulaC34H34Br2O4
Molecular Weight666.45 g/mol
Exact Mass664.08
IUPAC Name5,17-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
SMILESCCCOc1c2cc(Br)cc1Cc1cccc(c1O)Cc1cc(Br)cc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C34H34Br2O4/c1-3-11-39-33-25-13-21-7-5-9-23(31(21)37)15-27-19-30(36)20-28(34(27)40-12-4-2)16-24-10-6-8-22(32(24)38)14-26(33)18-29(35)17-25/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3
InChIKeyNSOVTVVYJZFRFS-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 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 with MolForge

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Related Compounds

(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162646036
(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162653240
(6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
CID 162660435
3,6,9,12,15-Pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene-40,41-diol
CID 389764
25,27-Dipropoxycalix[4]arene
CID 2733466
5,17-Dibromo-26,28-di-propoxycalix[4]arene
CID 2733470
Agn-PC-0LP50F
CID 5249197
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-Tetrakis(2,2-dibromoethenyl)-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 11557239
25,26,27,28-Tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 13071137
32,72-Bis(2-bromoethoxy)-15,35,55,75-tetra-tert-butyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,52-diol
CID 15351359
28-Phenylmethoxypentacyclo[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-25,26,27-triol
CID 15732587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1c2cc(Br)cc1Cc1cccc(c1O)Cc1cc(Br)cc(c1OCCC)Cc1cccc(c1O)C2.
What is the InChIKey of 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?
The InChIKey is NSOVTVVYJZFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br2O4/c1-3-11-39-33-25-13-21-7-5-9-23(31(21)37)15-27-19-30(36)20-28(34(27)40-12-4-2)16-24-10-6-8-22(32(24)38)14-26(33)18-29(35)17-25/h5-10,17-20,37-38H,3-4,11-16H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 100947060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).