ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H36O2 — CID 142960171

IUPACethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC.CCO[C@@]1(O)CCC2=C(CCC3C2=CCC2(C)CCCC32)C1
InChIInChI=1S/C20H30O2.C2H6/c1-3-22-20(21)12-9-15-14(13-20)6-7-17-16(15)8-11-19(2)10-4-5-18(17)19;1-2/h8,17-18,21H,3-7,9-13H2,1-2H3;1-2H3/t17?,18?,19?,20-;/m0./s1
InChIKeyAHPRMSQKTUKJKS-WEARROQMSA-N
MW332.53 g/mol
LogP5.76
Rot. Bonds2

About ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 142960171) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Nameethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID142960171
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nameethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC.CCO[C@@]1(O)CCC2=C(CCC3C2=CCC2(C)CCCC32)C1
InChIInChI=1S/C20H30O2.C2H6/c1-3-22-20(21)12-9-15-14(13-20)6-7-17-16(15)8-11-19(2)10-4-5-18(17)19;1-2/h8,17-18,21H,3-7,9-13H2,1-2H3;1-2H3/t17?,18?,19?,20-;/m0./s1
InChIKeyAHPRMSQKTUKJKS-WEARROQMSA-N
XLogP5.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 142960171) is ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC.CCO[C@@]1(O)CCC2=C(CCC3C2=CCC2(C)CCCC32)C1.
What is the InChIKey of ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is AHPRMSQKTUKJKS-WEARROQMSA-N. The full InChI is InChI=1S/C20H30O2.C2H6/c1-3-22-20(21)12-9-15-14(13-20)6-7-17-16(15)8-11-19(2)10-4-5-18(17)19;1-2/h8,17-18,21H,3-7,9-13H2,1-2H3;1-2H3/t17?,18?,19?,20-;/m0./s1.
What are the key properties of ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 332.53 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142960171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).