[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate

C24H30N2O4 — CID 102278633

IUPAC[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
SMILESCC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccc(C(C)=O)cc5[C@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@@H]1O
InChIInChI=1S/C24H30N2O4/c1-5-14-15-9-18-21-24(16-8-13(11(2)27)6-7-17(16)25(21)4)10-19(26(18)23(14)29)20(15)22(24)30-12(3)28/h6-8,14-15,18-23,29H,5,9-10H2,1-4H3/t14-,15-,18-,19-,20+,21-,22+,23+,24+/m0/s1
InChIKeyHCAKSQLCJKRVQI-SJXKWLFXSA-N
MW410.51 g/mol
LogP2.33
Rot. Bonds3

About [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate

[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate (PubChem CID 102278633) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
PubChem CID102278633
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate
SMILESCC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccc(C(C)=O)cc5[C@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@@H]1O
InChIInChI=1S/C24H30N2O4/c1-5-14-15-9-18-21-24(16-8-13(11(2)27)6-7-17(16)25(21)4)10-19(26(18)23(14)29)20(15)22(24)30-12(3)28/h6-8,14-15,18-23,29H,5,9-10H2,1-4H3/t14-,15-,18-,19-,20+,21-,22+,23+,24+/m0/s1
InChIKeyHCAKSQLCJKRVQI-SJXKWLFXSA-N
XLogP2.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate?
The IUPAC name of [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate (CID 102278633) is [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate.
What is the SMILES notation for [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate?
The canonical SMILES for [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate is CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccc(C(C)=O)cc5[C@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@@H]1O.
What is the InChIKey of [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate?
The InChIKey is HCAKSQLCJKRVQI-SJXKWLFXSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-14-15-9-18-21-24(16-8-13(11(2)27)6-7-17(16)25(21)4)10-19(26(18)23(14)29)20(15)22(24)30-12(3)28/h6-8,14-15,18-23,29H,5,9-10H2,1-4H3/t14-,15-,18-,19-,20+,21-,22+,23+,24+/m0/s1.
What are the key properties of [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate?
[(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate has a molecular weight of 410.51 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,12R,13S,14R,16S,17R,18R)-4-acetyl-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-yl] acetate is sourced from PubChem (CID 102278633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).