(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol

C23H25NO2 — CID 71717470

IUPAC(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol
SMILESCc1cc2c3ccc(O)cc3n3c2c2c1O[C@@]1(C)CC[C@H]([C@H]2C1)C3(C)C
InChIInChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17-,23+/m1/s1
InChIKeyYDUWCKHQORLZSO-QZMQVMSPSA-N
MW347.46 g/mol
LogP5.59
Rot. Bonds

About (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol

(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol (PubChem CID 71717470) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol.

Molecular Properties

Compound Name(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol
PubChem CID71717470
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol
SMILESCc1cc2c3ccc(O)cc3n3c2c2c1O[C@@]1(C)CC[C@H]([C@H]2C1)C3(C)C
InChIInChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17-,23+/m1/s1
InChIKeyYDUWCKHQORLZSO-QZMQVMSPSA-N
XLogP5.59
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol?
The IUPAC name of (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol (CID 71717470) is (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol.
What is the SMILES notation for (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol?
The canonical SMILES for (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol is Cc1cc2c3ccc(O)cc3n3c2c2c1O[C@@]1(C)CC[C@H]([C@H]2C1)C3(C)C.
What is the InChIKey of (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol?
The InChIKey is YDUWCKHQORLZSO-QZMQVMSPSA-N. The full InChI is InChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17-,23+/m1/s1.
What are the key properties of (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol?
(14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol has a molecular weight of 347.46 g/mol, XLogP of 5.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,17S,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaen-9-ol is sourced from PubChem (CID 71717470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).