1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone

C21H31NO2 — CID 71458441

IUPAC1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21
InChIInChI=1S/C21H31NO2/c1-13(2)18-16(24)9-8-15-19(18)22(14(3)23)12-17-20(4,5)10-7-11-21(15,17)6/h8-9,13,17,24H,7,10-12H2,1-6H3/t17-,21+/m0/s1
InChIKeyLXZCJNAWQZQRDR-LAUBAEHRSA-N
MW329.48 g/mol
LogP4.97
Rot. Bonds1

About 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone

1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone (PubChem CID 71458441) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone
PubChem CID71458441
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21
InChIInChI=1S/C21H31NO2/c1-13(2)18-16(24)9-8-15-19(18)22(14(3)23)12-17-20(4,5)10-7-11-21(15,17)6/h8-9,13,17,24H,7,10-12H2,1-6H3/t17-,21+/m0/s1
InChIKeyLXZCJNAWQZQRDR-LAUBAEHRSA-N
XLogP4.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone?
The IUPAC name of 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone (CID 71458441) is 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone.
What is the SMILES notation for 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone?
The canonical SMILES for 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone is CC(=O)N1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21.
What is the InChIKey of 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone?
The InChIKey is LXZCJNAWQZQRDR-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H31NO2/c1-13(2)18-16(24)9-8-15-19(18)22(14(3)23)12-17-20(4,5)10-7-11-21(15,17)6/h8-9,13,17,24H,7,10-12H2,1-6H3/t17-,21+/m0/s1.
What are the key properties of 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone?
1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone has a molecular weight of 329.48 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS,10aS)-3-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-phenanthridin-5-yl]ethanone is sourced from PubChem (CID 71458441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).