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

C29H39BrO3 — CID 140692574

IUPAC1-[(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
SMILESCC(=O)[C@@]1(C)CCC2C3CC=C4C[C@@](O)(OCc5ccc(Br)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H39BrO3/c1-19(31)27(3)13-12-25-23-10-7-21-17-29(32,33-18-20-5-8-22(30)9-6-20)16-15-26(21,2)24(23)11-14-28(25,27)4/h5-9,23-25,32H,10-18H2,1-4H3/t23?,24?,25?,26-,27+,28-,29-/m0/s1
InChIKeyGHQFGHTVJJQTAW-QZTQVZCKSA-N
MW515.53 g/mol
LogP7.21
Rot. Bonds4

About 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

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 (PubChem CID 140692574) has the molecular formula C29H39BrO3 and a molecular weight of 515.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID140692574
Molecular FormulaC29H39BrO3
Molecular Weight515.53 g/mol
Exact Mass514.21
IUPAC Name1-[(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
SMILESCC(=O)[C@@]1(C)CCC2C3CC=C4C[C@@](O)(OCc5ccc(Br)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H39BrO3/c1-19(31)27(3)13-12-25-23-10-7-21-17-29(32,33-18-20-5-8-22(30)9-6-20)16-15-26(21,2)24(23)11-14-28(25,27)4/h5-9,23-25,32H,10-18H2,1-4H3/t23?,24?,25?,26-,27+,28-,29-/m0/s1
InChIKeyGHQFGHTVJJQTAW-QZTQVZCKSA-N
XLogP7.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-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 with MolForge

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Related Compounds

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-[(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-[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-[(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)-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
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-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 118417066
1-[(3S,8R,9S,10R,13S,14S,17S)-3-fluoro-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 121349206
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,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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@]1(C)CCC2C3CC=C4C[C@@](O)(OCc5ccc(Br)cc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is GHQFGHTVJJQTAW-QZTQVZCKSA-N. The full InChI is InChI=1S/C29H39BrO3/c1-19(31)27(3)13-12-25-23-10-7-21-17-29(32,33-18-20-5-8-22(30)9-6-20)16-15-26(21,2)24(23)11-14-28(25,27)4/h5-9,23-25,32H,10-18H2,1-4H3/t23?,24?,25?,26-,27+,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.53 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140692574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).