(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane

C30H56N2O — CID 145053421

About (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane

(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane (PubChem CID 145053421) has the molecular formula C30H56N2O and a molecular weight of 460.79 g/mol. Its IUPAC name is (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane.

Molecular Properties

• Compound Name: (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane
• PubChem CID: 145053421
• Molecular Formula: C30H56N2O
• Molecular Weight: 460.79 g/mol
• Exact Mass: 460.44
• IUPAC Name: (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane
• SMILES: CC.CNC1CCC23CC24CCC2(C)C(C(C)N(C)C)[C@H](OC)C[C@@]2(C)C4CCC3C1(C)C
• InChI: InChI=1S/C28H50N2O.C2H6/c1-18(30(7)8)23-19(31-9)16-26(5)21-11-10-20-24(2,3)22(29-6)12-13-27(20)17-28(21,27)15-14-25(23,26)4;1-2/h18-23,29H,10-17H2,1-9H3;1-2H3/t18?,19-,20?,21?,22?,23?,25?,26+,27?,28?;/m1./s1
• InChIKey: UZRYGNZQFNTZKF-MDFFJFNASA-N
• XLogP: 6.61
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.79
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane?

The IUPAC name of (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane (CID 145053421) is (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane.

What is the SMILES notation for (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane?

The canonical SMILES for (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane is CC.CNC1CCC23CC24CCC2(C)C(C(C)N(C)C)[C@H](OC)C[C@@]2(C)C4CCC3C1(C)C.

What is the InChIKey of (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane?

The InChIKey is UZRYGNZQFNTZKF-MDFFJFNASA-N. The full InChI is InChI=1S/C28H50N2O.C2H6/c1-18(30(7)8)23-19(31-9)16-26(5)21-11-10-20-24(2,3)22(29-6)12-13-27(20)17-28(21,27)15-14-25(23,26)4;1-2/h18-23,29H,10-17H2,1-9H3;1-2H3/t18?,19-,20?,21?,22?,23?,25?,26+,27?,28?;/m1./s1.

What are the key properties of (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane?

(12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane has a molecular weight of 460.79 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,14R)-15-[1-(dimethylamino)ethyl]-14-methoxy-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;ethane is sourced from PubChem (CID 145053421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).