11,17,23-tritert-butyl-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-dodecaen-5-amine

C52H73NO4 — CID 11527884

IUPAC11,17,23-tritert-butyl-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-dodecaen-5-amine
SMILESCCCOc1c2cc(N)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C52H73NO4/c1-14-18-54-46-34-22-36-28-43(51(8,9)10)30-38(47(36)55-19-15-2)24-40-32-45(53)33-41(49(40)57-21-17-4)25-39-31-44(52(11,12)13)29-37(48(39)56-20-16-3)23-35(46)27-42(26-34)50(5,6)7/h26-33H,14-25,53H2,1-13H3
InChIKeyOMYNMNQRTKIBNA-UHFFFAOYSA-N
MW776.16 g/mol
LogP12.99
Rot. Bonds12

About 11,17,23-tritert-butyl-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-dodecaen-5-amine

11,17,23-tritert-butyl-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-dodecaen-5-amine (PubChem CID 11527884) has the molecular formula C52H73NO4 and a molecular weight of 776.16 g/mol. Its IUPAC name is 11,17,23-tritert-butyl-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-dodecaen-5-amine.

Molecular Properties

Compound Name11,17,23-tritert-butyl-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-dodecaen-5-amine
PubChem CID11527884
Molecular FormulaC52H73NO4
Molecular Weight776.16 g/mol
Exact Mass775.55
IUPAC Name11,17,23-tritert-butyl-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-dodecaen-5-amine
SMILESCCCOc1c2cc(N)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C52H73NO4/c1-14-18-54-46-34-22-36-28-43(51(8,9)10)30-38(47(36)55-19-15-2)24-40-32-45(53)33-41(49(40)57-21-17-4)25-39-31-44(52(11,12)13)29-37(48(39)56-20-16-3)23-35(46)27-42(26-34)50(5,6)7/h26-33H,14-25,53H2,1-13H3
InChIKeyOMYNMNQRTKIBNA-UHFFFAOYSA-N
XLogP12.99
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.16
LogP ≤ 512.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11,17,23-tritert-butyl-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-dodecaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,17,23-tritert-butyl-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-dodecaen-5-amine?
The IUPAC name of 11,17,23-tritert-butyl-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-dodecaen-5-amine (CID 11527884) is 11,17,23-tritert-butyl-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-dodecaen-5-amine.
What is the SMILES notation for 11,17,23-tritert-butyl-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-dodecaen-5-amine?
The canonical SMILES for 11,17,23-tritert-butyl-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-dodecaen-5-amine is CCCOc1c2cc(N)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.
What is the InChIKey of 11,17,23-tritert-butyl-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-dodecaen-5-amine?
The InChIKey is OMYNMNQRTKIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73NO4/c1-14-18-54-46-34-22-36-28-43(51(8,9)10)30-38(47(36)55-19-15-2)24-40-32-45(53)33-41(49(40)57-21-17-4)25-39-31-44(52(11,12)13)29-37(48(39)56-20-16-3)23-35(46)27-42(26-34)50(5,6)7/h26-33H,14-25,53H2,1-13H3.
What are the key properties of 11,17,23-tritert-butyl-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-dodecaen-5-amine?
11,17,23-tritert-butyl-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-dodecaen-5-amine has a molecular weight of 776.16 g/mol, XLogP of 12.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17,23-tritert-butyl-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-dodecaen-5-amine is sourced from PubChem (CID 11527884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).