propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate

C52H70O6 — CID 53469174

IUPACpropyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate
SMILESCCCOC(=O)C1c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc1c2OC
InChIInChI=1S/C52H70O6/c1-18-19-58-48(53)43-41-29-39(51(8,9)10)27-35(46(41)56-16)21-33-25-37(49(2,3)4)23-31(44(33)54-14)20-32-24-38(50(5,6)7)26-34(45(32)55-15)22-36-28-40(52(11,12)13)30-42(43)47(36)57-17/h23-30,43H,18-22H2,1-17H3
InChIKeyQUSPLTJTCBBINL-UHFFFAOYSA-N
MW791.13 g/mol
LogP12.08
Rot. Bonds7

About propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate

propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate (PubChem CID 53469174) has the molecular formula C52H70O6 and a molecular weight of 791.13 g/mol. Its IUPAC name is propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate.

Molecular Properties

Compound Namepropyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate
PubChem CID53469174
Molecular FormulaC52H70O6
Molecular Weight791.13 g/mol
Exact Mass790.52
IUPAC Namepropyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate
SMILESCCCOC(=O)C1c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc1c2OC
InChIInChI=1S/C52H70O6/c1-18-19-58-48(53)43-41-29-39(51(8,9)10)27-35(46(41)56-16)21-33-25-37(49(2,3)4)23-31(44(33)54-14)20-32-24-38(50(5,6)7)26-34(45(32)55-15)22-36-28-40(52(11,12)13)30-42(43)47(36)57-17/h23-30,43H,18-22H2,1-17H3
InChIKeyQUSPLTJTCBBINL-UHFFFAOYSA-N
XLogP12.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.13
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate?
The IUPAC name of propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate (CID 53469174) is propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate.
What is the SMILES notation for propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate?
The canonical SMILES for propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate is CCCOC(=O)C1c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc1c2OC.
What is the InChIKey of propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate?
The InChIKey is QUSPLTJTCBBINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70O6/c1-18-19-58-48(53)43-41-29-39(51(8,9)10)27-35(46(41)56-16)21-33-25-37(49(2,3)4)23-31(44(33)54-14)20-32-24-38(50(5,6)7)26-34(45(32)55-15)22-36-28-40(52(11,12)13)30-42(43)47(36)57-17/h23-30,43H,18-22H2,1-17H3.
What are the key properties of propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate?
propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate has a molecular weight of 791.13 g/mol, XLogP of 12.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate is sourced from PubChem (CID 53469174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).