1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone

C20H32O2 — CID 143532209

IUPAC1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C(C)C(C)(C(C)=O)CCC32)C1
InChIInChI=1S/C20H32O2/c1-13-17-7-6-15-12-16(22-5)8-10-20(15,4)18(17)9-11-19(13,3)14(2)21/h6,13,16-18H,7-12H2,1-5H3/t13?,16-,17?,18?,19?,20-/m0/s1
InChIKeyIFXGRHBYNNPJOK-GUUVIOSUSA-N
MW304.47 g/mol
LogP4.78
Rot. Bonds2

About 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone

1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone (PubChem CID 143532209) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone
PubChem CID143532209
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C(C)C(C)(C(C)=O)CCC32)C1
InChIInChI=1S/C20H32O2/c1-13-17-7-6-15-12-16(22-5)8-10-20(15,4)18(17)9-11-19(13,3)14(2)21/h6,13,16-18H,7-12H2,1-5H3/t13?,16-,17?,18?,19?,20-/m0/s1
InChIKeyIFXGRHBYNNPJOK-GUUVIOSUSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dehydroepiandrosterone
CID 5881
Pregnenolone
CID 8955
Cholesteryl palmitate
CID 246520
Dehydropregnenolone acetate
CID 92855
Cholesteryl stearate
CID 118246
Cholesteryl myristate
CID 99486
3beta-Acetoxyandrost-5-en-17-one
CID 14709
Pregnenolone Acetate
CID 2723722
24-Ketocholesterol
CID 11036808
3-beta-Hydroxyandrost-5-en-17-one 3-sulfate
CID 20057076
Cholesteryl laurate
CID 102182
16-Dehydropregnenolone
CID 92871

Frequently Asked Questions

What is the IUPAC name of 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone?
The IUPAC name of 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone (CID 143532209) is 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone?
The canonical SMILES for 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone is CO[C@H]1CC[C@@]2(C)C(=CCC3C(C)C(C)(C(C)=O)CCC32)C1.
What is the InChIKey of 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone?
The InChIKey is IFXGRHBYNNPJOK-GUUVIOSUSA-N. The full InChI is InChI=1S/C20H32O2/c1-13-17-7-6-15-12-16(22-5)8-10-20(15,4)18(17)9-11-19(13,3)14(2)21/h6,13,16-18H,7-12H2,1-5H3/t13?,16-,17?,18?,19?,20-/m0/s1.
What are the key properties of 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone?
1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone has a molecular weight of 304.47 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone is sourced from PubChem (CID 143532209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).