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

C30H41BrO4 — CID 118417079

IUPAC1-[(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
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(O)(OCc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H41BrO4/c1-5-34-30(20(2)32)15-13-26-24-11-8-22-18-29(33,35-19-21-6-9-23(31)10-7-21)17-16-27(22,3)25(24)12-14-28(26,30)4/h6-10,24-26,33H,5,11-19H2,1-4H3/t24-,25+,26+,27+,28+,29?,30+/m1/s1
InChIKeyZEIRVGNVZARQDJ-CIPNRDRLSA-N
MW545.56 g/mol
LogP6.98
Rot. Bonds6

About 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

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 (PubChem CID 118417079) has the molecular formula C30H41BrO4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID118417079
Molecular FormulaC30H41BrO4
Molecular Weight545.56 g/mol
Exact Mass544.22
IUPAC Name1-[(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
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(O)(OCc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H41BrO4/c1-5-34-30(20(2)32)15-13-26-24-11-8-22-18-29(33,35-19-21-6-9-23(31)10-7-21)17-16-27(22,3)25(24)12-14-28(26,30)4/h6-10,24-26,33H,5,11-19H2,1-4H3/t24-,25+,26+,27+,28+,29?,30+/m1/s1
InChIKeyZEIRVGNVZARQDJ-CIPNRDRLSA-N
XLogP6.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.98
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-[(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 with MolForge

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Related Compounds

1-[(8R,9S,10R,13S,14S,17R)-17-ethoxy-3-[(4-fluorophenyl)methoxy]-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417087
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-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-[3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90189155
1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 118417038
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-[(3S,10R,13S,17S)-3-hydroxy-3-[(4-hydroxyphenyl)methoxy]-10,13-dimethyl-17-prop-2-enyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692520
2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethoxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(4-methylphenyl)acetic acid
CID 90189217
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-[(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
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-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 121349212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(O)(OCc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is ZEIRVGNVZARQDJ-CIPNRDRLSA-N. The full InChI is InChI=1S/C30H41BrO4/c1-5-34-30(20(2)32)15-13-26-24-11-8-22-18-29(33,35-19-21-6-9-23(31)10-7-21)17-16-27(22,3)25(24)12-14-28(26,30)4/h6-10,24-26,33H,5,11-19H2,1-4H3/t24-,25+,26+,27+,28+,29?,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.56 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118417079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).