4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol

C27H25NO3 — CID 177372618

IUPAC4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol
SMILESCc1coc2c3ccc4c(c3c3oc(Cc5ccc(O)cc5)nc3c12)CCCC4(C)C
InChIInChI=1S/C27H25NO3/c1-15-14-30-25-19-10-11-20-18(5-4-12-27(20,2)3)23(19)26-24(22(15)25)28-21(31-26)13-16-6-8-17(29)9-7-16/h6-11,14,29H,4-5,12-13H2,1-3H3
InChIKeyYSNBIJUEYNUWJV-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.95
Rot. Bonds2

About 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol

4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol (PubChem CID 177372618) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol
PubChem CID177372618
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol
SMILESCc1coc2c3ccc4c(c3c3oc(Cc5ccc(O)cc5)nc3c12)CCCC4(C)C
InChIInChI=1S/C27H25NO3/c1-15-14-30-25-19-10-11-20-18(5-4-12-27(20,2)3)23(19)26-24(22(15)25)28-21(31-26)13-16-6-8-17(29)9-7-16/h6-11,14,29H,4-5,12-13H2,1-3H3
InChIKeyYSNBIJUEYNUWJV-UHFFFAOYSA-N
XLogP6.95
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol?
The IUPAC name of 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol (CID 177372618) is 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol.
What is the SMILES notation for 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol?
The canonical SMILES for 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol is Cc1coc2c3ccc4c(c3c3oc(Cc5ccc(O)cc5)nc3c12)CCCC4(C)C.
What is the InChIKey of 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol?
The InChIKey is YSNBIJUEYNUWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-15-14-30-25-19-10-11-20-18(5-4-12-27(20,2)3)23(19)26-24(22(15)25)28-21(31-26)13-16-6-8-17(29)9-7-16/h6-11,14,29H,4-5,12-13H2,1-3H3.
What are the key properties of 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol?
4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol has a molecular weight of 411.50 g/mol, XLogP of 6.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,17,17-trimethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),8,13(18),19-heptaen-9-yl)methyl]phenol is sourced from PubChem (CID 177372618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).