[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H35BrO5 — CID 25422756

IUPAC[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H35BrO5/c1-13-9-18-16-6-5-15-10-20(27)19(25)11-22(15,3)17(16)7-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h13,15-19,29H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19-,22+,23+,24+/m1/s1
InChIKeyAEDZUDVIFQHWGD-IHKHPWFFSA-N
MW483.44 g/mol
LogP4.08
Rot. Bonds3

About [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 25422756) has the molecular formula C24H35BrO5 and a molecular weight of 483.44 g/mol. Its IUPAC name is [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID25422756
Molecular FormulaC24H35BrO5
Molecular Weight483.44 g/mol
Exact Mass482.17
IUPAC Name[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H35BrO5/c1-13-9-18-16-6-5-15-10-20(27)19(25)11-22(15,3)17(16)7-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h13,15-19,29H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19-,22+,23+,24+/m1/s1
InChIKeyAEDZUDVIFQHWGD-IHKHPWFFSA-N
XLogP4.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(5R,8R,9S,10R,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970506
[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67872141
[2-[(5R,8S,9S,10R,11R,13S,14R,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7213561
[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 134990780
1-[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 124897470
(2R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876481
(2R,5R,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876482
(2R,5R,8S,9R,10S,13S,14S,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7093871
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 25422756) is [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CC[C@H]4CC(=O)[C@H](Br)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is AEDZUDVIFQHWGD-IHKHPWFFSA-N. The full InChI is InChI=1S/C24H35BrO5/c1-13-9-18-16-6-5-15-10-20(27)19(25)11-22(15,3)17(16)7-8-23(18,4)24(13,29)21(28)12-30-14(2)26/h13,15-19,29H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19-,22+,23+,24+/m1/s1.
What are the key properties of [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 483.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 25422756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).