27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid

C41H47BrO6 — CID 10723537

IUPAC27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid
SMILESCCCOc1cc2cc(c1)Cc1cc(OCCC)cc(c1C(=O)O)Cc1cc(cc(OCCC)c1)Cc1cc(OCCC)cc(c1Br)C2
InChIInChI=1S/C41H47BrO6/c1-5-9-45-35-19-27-13-29(21-35)17-33-25-38(48-12-8-4)26-34(40(33)42)18-30-14-28(20-36(22-30)46-10-6-2)16-32-24-37(47-11-7-3)23-31(15-27)39(32)41(43)44/h13-14,19-26H,5-12,15-18H2,1-4H3,(H,43,44)
InChIKeyXWSVTLOEFMAZEQ-UHFFFAOYSA-N
MW715.72 g/mol
LogP9.98
Rot. Bonds13

About 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid

27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid (PubChem CID 10723537) has the molecular formula C41H47BrO6 and a molecular weight of 715.72 g/mol. Its IUPAC name is 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid.

Molecular Properties

Compound Name27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid
PubChem CID10723537
Molecular FormulaC41H47BrO6
Molecular Weight715.72 g/mol
Exact Mass714.26
IUPAC Name27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid
SMILESCCCOc1cc2cc(c1)Cc1cc(OCCC)cc(c1C(=O)O)Cc1cc(cc(OCCC)c1)Cc1cc(OCCC)cc(c1Br)C2
InChIInChI=1S/C41H47BrO6/c1-5-9-45-35-19-27-13-29(21-35)17-33-25-38(48-12-8-4)26-34(40(33)42)18-30-14-28(20-36(22-30)46-10-6-2)16-32-24-37(47-11-7-3)23-31(15-27)39(32)41(43)44/h13-14,19-26H,5-12,15-18H2,1-4H3,(H,43,44)
InChIKeyXWSVTLOEFMAZEQ-UHFFFAOYSA-N
XLogP9.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.72
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid?
The IUPAC name of 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid (CID 10723537) is 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid.
What is the SMILES notation for 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid?
The canonical SMILES for 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid is CCCOc1cc2cc(c1)Cc1cc(OCCC)cc(c1C(=O)O)Cc1cc(cc(OCCC)c1)Cc1cc(OCCC)cc(c1Br)C2.
What is the InChIKey of 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid?
The InChIKey is XWSVTLOEFMAZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47BrO6/c1-5-9-45-35-19-27-13-29(21-35)17-33-25-38(48-12-8-4)26-34(40(33)42)18-30-14-28(20-36(22-30)46-10-6-2)16-32-24-37(47-11-7-3)23-31(15-27)39(32)41(43)44/h13-14,19-26H,5-12,15-18H2,1-4H3,(H,43,44).
What are the key properties of 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid?
27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid has a molecular weight of 715.72 g/mol, XLogP of 9.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-bromo-5,11,17,23-tetrapropoxypentacyclo[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-carboxylic acid is sourced from PubChem (CID 10723537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).