31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one

C47H43NO3 — CID 167124374

IUPAC31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1c2oc4cc5c(cc4c2cc2c4cc6c(cc4n3c21)C(O)C1CCC6CC1)C1CC2CC(CC5C2)C1
InChIInChI=1S/C47H43NO3/c49-45-25-5-1-23(2-6-25)29-14-33-35-17-38-34-15-31-27-10-21-9-22(11-27)13-28(12-21)32(31)20-42(34)51-47(38)43-39-16-30-24-3-7-26(8-4-24)46(50)37(30)19-41(39)48(44(35)43)40(33)18-36(29)45/h14-28,45,49H,1-13H2
InChIKeyLYQJEWHBZQWXNM-UHFFFAOYSA-N
MW669.87 g/mol
LogP11.92
Rot. Bonds

About 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one

31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one (PubChem CID 167124374) has the molecular formula C47H43NO3 and a molecular weight of 669.87 g/mol. Its IUPAC name is 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one.

Molecular Properties

Compound Name31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one
PubChem CID167124374
Molecular FormulaC47H43NO3
Molecular Weight669.87 g/mol
Exact Mass669.32
IUPAC Name31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1c2oc4cc5c(cc4c2cc2c4cc6c(cc4n3c21)C(O)C1CCC6CC1)C1CC2CC(CC5C2)C1
InChIInChI=1S/C47H43NO3/c49-45-25-5-1-23(2-6-25)29-14-33-35-17-38-34-15-31-27-10-21-9-22(11-27)13-28(12-21)32(31)20-42(34)51-47(38)43-39-16-30-24-3-7-26(8-4-24)46(50)37(30)19-41(39)48(44(35)43)40(33)18-36(29)45/h14-28,45,49H,1-13H2
InChIKeyLYQJEWHBZQWXNM-UHFFFAOYSA-N
XLogP11.92
TPSA54.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one?
The IUPAC name of 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one (CID 167124374) is 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one.
What is the SMILES notation for 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one?
The canonical SMILES for 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one is O=C1c2cc3c(cc2C2CCC1CC2)c1c2oc4cc5c(cc4c2cc2c4cc6c(cc4n3c21)C(O)C1CCC6CC1)C1CC2CC(CC5C2)C1.
What is the InChIKey of 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one?
The InChIKey is LYQJEWHBZQWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43NO3/c49-45-25-5-1-23(2-6-25)29-14-33-35-17-38-34-15-31-27-10-21-9-22(11-27)13-28(12-21)32(31)20-42(34)51-47(38)43-39-16-30-24-3-7-26(8-4-24)46(50)37(30)19-41(39)48(44(35)43)40(33)18-36(29)45/h14-28,45,49H,1-13H2.
What are the key properties of 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one?
31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one has a molecular weight of 669.87 g/mol, XLogP of 11.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one is sourced from PubChem (CID 167124374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).