25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine

C48H68N4O4 — CID 10996318

IUPAC25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)C2
InChIInChI=1S/C48H68N4O4/c1-5-9-13-17-53-45-33-21-35-27-42(50)29-37(46(35)54-18-14-10-6-2)23-39-31-44(52)32-40(48(39)56-20-16-12-8-4)24-38-30-43(51)28-36(22-34(45)26-41(49)25-33)47(38)55-19-15-11-7-3/h25-32H,5-24,49-52H2,1-4H3
InChIKeyMILFXLSPSDIJJB-UHFFFAOYSA-N
MW765.10 g/mol
LogP10.97
Rot. Bonds20

About 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine

25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine (PubChem CID 10996318) has the molecular formula C48H68N4O4 and a molecular weight of 765.10 g/mol. Its IUPAC name is 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine.

Molecular Properties

Compound Name25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine
PubChem CID10996318
Molecular FormulaC48H68N4O4
Molecular Weight765.10 g/mol
Exact Mass764.52
IUPAC Name25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)C2
InChIInChI=1S/C48H68N4O4/c1-5-9-13-17-53-45-33-21-35-27-42(50)29-37(46(35)54-18-14-10-6-2)23-39-31-44(52)32-40(48(39)56-20-16-12-8-4)24-38-30-43(51)28-36(22-34(45)26-41(49)25-33)47(38)55-19-15-11-7-3/h25-32H,5-24,49-52H2,1-4H3
InChIKeyMILFXLSPSDIJJB-UHFFFAOYSA-N
XLogP10.97
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 510.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine?
The IUPAC name of 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine (CID 10996318) is 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine.
What is the SMILES notation for 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine?
The canonical SMILES for 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine is CCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)C2.
What is the InChIKey of 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine?
The InChIKey is MILFXLSPSDIJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N4O4/c1-5-9-13-17-53-45-33-21-35-27-42(50)29-37(46(35)54-18-14-10-6-2)23-39-31-44(52)32-40(48(39)56-20-16-12-8-4)24-38-30-43(51)28-36(22-34(45)26-41(49)25-33)47(38)55-19-15-11-7-3/h25-32H,5-24,49-52H2,1-4H3.
What are the key properties of 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine?
25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine has a molecular weight of 765.10 g/mol, XLogP of 10.97, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrapentoxypentacyclo[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-5,11,17,23-tetramine is sourced from PubChem (CID 10996318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).