(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol

C24H37NO2 — CID 70313955

IUPAC(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCCOC1=CC2=CCC3C(=CCC4(CC)C3CC[C@@]4(O)CNC)C2(C)CC1
InChIInChI=1S/C24H37NO2/c1-5-23-13-10-20-19(21(23)11-14-24(23,26)16-25-4)8-7-17-15-18(27-6-2)9-12-22(17,20)3/h7,10,15,19,21,25-26H,5-6,8-9,11-14,16H2,1-4H3/t19?,21?,22?,23?,24-/m1/s1
InChIKeyJHNLXRBAFZXLBT-KPEBZCTASA-N
MW371.57 g/mol
LogP4.74
Rot. Bonds5

About (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol

(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70313955) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70313955
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCCOC1=CC2=CCC3C(=CCC4(CC)C3CC[C@@]4(O)CNC)C2(C)CC1
InChIInChI=1S/C24H37NO2/c1-5-23-13-10-20-19(21(23)11-14-24(23,26)16-25-4)8-7-17-15-18(27-6-2)9-12-22(17,20)3/h7,10,15,19,21,25-26H,5-6,8-9,11-14,16H2,1-4H3/t19?,21?,22?,23?,24-/m1/s1
InChIKeyJHNLXRBAFZXLBT-KPEBZCTASA-N
XLogP4.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol (CID 70313955) is (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol is CCOC1=CC2=CCC3C(=CCC4(CC)C3CC[C@@]4(O)CNC)C2(C)CC1.
What is the InChIKey of (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is JHNLXRBAFZXLBT-KPEBZCTASA-N. The full InChI is InChI=1S/C24H37NO2/c1-5-23-13-10-20-19(21(23)11-14-24(23,26)16-25-4)8-7-17-15-18(27-6-2)9-12-22(17,20)3/h7,10,15,19,21,25-26H,5-6,8-9,11-14,16H2,1-4H3/t19?,21?,22?,23?,24-/m1/s1.
What are the key properties of (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol?
(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 371.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70313955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).