1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C30H42O4 — CID 140692566

IUPAC1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCOc1ccc(CO[C@@]2(O)CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)=O)C2)cc1
InChIInChI=1S/C30H42O4/c1-5-33-23-9-6-21(7-10-23)19-34-30(32)17-16-28(3)22(18-30)8-11-24-26-13-12-25(20(2)31)29(26,4)15-14-27(24)28/h6-10,24-27,32H,5,11-19H2,1-4H3/t24?,25-,26?,27?,28+,29-,30+/m1/s1
InChIKeyPENPFJNTAULJMZ-YYQLQFGKSA-N
MW466.66 g/mol
LogP6.46
Rot. Bonds6

About 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 140692566) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID140692566
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCOc1ccc(CO[C@@]2(O)CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)=O)C2)cc1
InChIInChI=1S/C30H42O4/c1-5-33-23-9-6-21(7-10-23)19-34-30(32)17-16-28(3)22(18-30)8-11-24-26-13-12-25(20(2)31)29(26,4)15-14-27(24)28/h6-10,24-27,32H,5,11-19H2,1-4H3/t24?,25-,26?,27?,28+,29-,30+/m1/s1
InChIKeyPENPFJNTAULJMZ-YYQLQFGKSA-N
XLogP6.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90189076
1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140692527
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 67436653
1-[(8R,9S,10R,13S,14S,17R)-3-[(4-bromophenyl)methoxy]-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417079
1-[(3S,10R,13S,17S)-3-[(4-ethylphenyl)methoxy]-3,17-dihydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692516
1-[(3S,10R,13S,17S)-7-ethyl-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144634866
1-[(3S,10R,13S,17S)-3-[(4-bromophenyl)methoxy]-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692574
1-[(3S,10R,13S,17S)-3-[(4-fluorophenyl)methoxy]-3-hydroxy-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692526
1-[(8S,9S,10R,13S,14S,17S)-7-benzyl-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90189029
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 140692566) is 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CCOc1ccc(CO[C@@]2(O)CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)=O)C2)cc1.
What is the InChIKey of 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is PENPFJNTAULJMZ-YYQLQFGKSA-N. The full InChI is InChI=1S/C30H42O4/c1-5-33-23-9-6-21(7-10-23)19-34-30(32)17-16-28(3)22(18-30)8-11-24-26-13-12-25(20(2)31)29(26,4)15-14-27(24)28/h6-10,24-27,32H,5,11-19H2,1-4H3/t24?,25-,26?,27?,28+,29-,30+/m1/s1.
What are the key properties of 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 466.66 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 140692566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).