1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone

C25H39BrO4 — CID 87631951

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C(C)=O)C(=O)CBr)C1
InChIInChI=1S/C25H39BrO4/c1-16(27)25(21(28)14-26)10-8-20-18-6-5-17-13-24(29,15-30-4)12-11-22(17,2)19(18)7-9-23(20,25)3/h17-20,29H,5-15H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+,25-/m0/s1
InChIKeyIMYCDPDCVHFQAY-HCKRFQOESA-N
MW483.49 g/mol
LogP4.95
Rot. Bonds5

About 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone (PubChem CID 87631951) has the molecular formula C25H39BrO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone
PubChem CID87631951
Molecular FormulaC25H39BrO4
Molecular Weight483.49 g/mol
Exact Mass482.20
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone
SMILESCOC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C(C)=O)C(=O)CBr)C1
InChIInChI=1S/C25H39BrO4/c1-16(27)25(21(28)14-26)10-8-20-18-6-5-17-13-24(29,15-30-4)12-11-22(17,2)19(18)7-9-23(20,25)3/h17-20,29H,5-15H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+,25-/m0/s1
InChIKeyIMYCDPDCVHFQAY-HCKRFQOESA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone with MolForge

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Related Compounds

2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S)-17-bromo-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 169153738
(3R,5R,8R,9S,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 169292570
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70060312
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
N'-[amino-[2-[(3R,5S,9S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 172956606
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 144732852
2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-chloro-1H-pyrazole;2-(4-chloropyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 160580036

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone (CID 87631951) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone is COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C(C)=O)C(=O)CBr)C1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
The InChIKey is IMYCDPDCVHFQAY-HCKRFQOESA-N. The full InChI is InChI=1S/C25H39BrO4/c1-16(27)25(21(28)14-26)10-8-20-18-6-5-17-13-24(29,15-30-4)12-11-22(17,2)19(18)7-9-23(20,25)3/h17-20,29H,5-15H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+,25-/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone has a molecular weight of 483.49 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-bromoethanone is sourced from PubChem (CID 87631951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).